tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate;3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine;3-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine

C68H68N12O5 — CID 157415228

IUPACtert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate;3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine;3-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine
SMILESCC(C)(C)OC(=O)NCCCCn1cc(-c2cccc(OCc3ccccc3)c2)c2c(N)nccc21.COc1cccc(-c2c[nH]c3ccnc(NCc4cccnc4)c23)c1.COc1cccc(-c2c[nH]c3ccnc(Nc4cccnc4)c23)c1
InChIInChI=1S/C29H34N4O3.C20H18N4O.C19H16N4O/c1-29(2,3)36-28(34)32-15-7-8-17-33-19-24(26-25(33)14-16-31-27(26)30)22-12-9-13-23(18-22)35-20-21-10-5-4-6-11-21;1-25-16-6-2-5-15(10-16)17-13-23-18-7-9-22-20(19(17)18)24-12-14-4-3-8-21-11-14;1-24-15-6-2-4-13(10-15)16-12-22-17-7-9-21-19(18(16)17)23-14-5-3-8-20-11-14/h4-6,9-14,16,18-19H,7-8,15,17,20H2,1-3H3,(H2,30,31)(H,32,34);2-11,13,23H,12H2,1H3,(H,22,24);2-12,22H,1H3,(H,21,23)
InChIKeyBOTMYTOIGQUHRK-UHFFFAOYSA-N
MW1133.37 g/mol
LogP14.79
Rot. Bonds18

About tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate;3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine;3-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine

tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate;3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine;3-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine (PubChem CID 157415228) has the molecular formula C68H68N12O5 and a molecular weight of 1133.37 g/mol. Its IUPAC name is tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate;3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine;3-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine.

Molecular Properties

Compound Nametert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate;3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine;3-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine
PubChem CID157415228
Molecular FormulaC68H68N12O5
Molecular Weight1133.37 g/mol
Exact Mass1132.54
IUPAC Nametert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate;3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine;3-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine
SMILESCC(C)(C)OC(=O)NCCCCn1cc(-c2cccc(OCc3ccccc3)c2)c2c(N)nccc21.COc1cccc(-c2c[nH]c3ccnc(NCc4cccnc4)c23)c1.COc1cccc(-c2c[nH]c3ccnc(Nc4cccnc4)c23)c1
InChIInChI=1S/C29H34N4O3.C20H18N4O.C19H16N4O/c1-29(2,3)36-28(34)32-15-7-8-17-33-19-24(26-25(33)14-16-31-27(26)30)22-12-9-13-23(18-22)35-20-21-10-5-4-6-11-21;1-25-16-6-2-5-15(10-16)17-13-23-18-7-9-22-20(19(17)18)24-12-14-4-3-8-21-11-14;1-24-15-6-2-4-13(10-15)16-12-22-17-7-9-21-19(18(16)17)23-14-5-3-8-20-11-14/h4-6,9-14,16,18-19H,7-8,15,17,20H2,1-3H3,(H2,30,31)(H,32,34);2-11,13,23H,12H2,1H3,(H,22,24);2-12,22H,1H3,(H,21,23)
InChIKeyBOTMYTOIGQUHRK-UHFFFAOYSA-N
XLogP14.79
TPSA217.06 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001133.37
LogP ≤ 514.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate;3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine;3-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine with MolForge

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Related Compounds

1-[4-[4-amino-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]butyl]-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-4-yl]urea;3-(3-phenylmethoxyphenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 157385804
1-[3-[7-[3-(1-Acetylpiperidin-4-yl)oxyphenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(3-piperidin-4-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 158323766
8-(2-ethoxy-3-pyridinyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methylimidazo[1,2-c]pyrimidin-5-amine;N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methoxy-5-methyl-4-pyridinyl)-2-methylimidazo[1,2-c]pyrimidin-5-amine;N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-2-methyl-8-[6-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-c]pyrimidin-5-amine
CID 158906370
methyl carbamate;methyl N-[4-[[9-[(4-methoxyphenyl)methyl]-2-[6-(trifluoromethyl)-2-pyridinyl]purin-6-yl]amino]-2-pyridinyl]carbamate;methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-purin-6-yl]amino]-2-pyridinyl]carbamate
CID 160926761
4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(4-methoxyphenyl)piperidine-1-carboxamide;4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 161616756
sodium;tert-butyl N-[[6-(1H-indol-5-yloxy)pyrimidin-4-yl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[6-[1-[[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamoyl]indol-5-yl]oxypyrimidin-4-yl]methyl]carbamate;hydride;phenyl N-[(Z)-4,4,4-trifluoro-3-(methylamino)but-2-enimidoyl]carbamate
CID 162076392
[13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 177326539
2-methyl-2-propyl (3-{4-[6-(pyrid-3-yl)-9H-pyrrolo[2,3-b:5,4-c']dipyrid-3-yl]phenoxy}-propyl)carbamate
CID 58354629
tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate
CID 59765088
Tert-butyl {4-[4-(4-methoxybenzylamino)-3-(3-methoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl)carbamate
CID 59765096
tert-butyl 4-((6-(6-methoxypyridin-3-ylamino)-5-(2-methyl-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-yl)pyridin-3-yl)methyl)piperazine-1-carboxylate
CID 66600098
tert-butyl (3S)-3-[5-[6-methyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 66837267

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate;3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine;3-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine?
The IUPAC name of tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate;3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine;3-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine (CID 157415228) is tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate;3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine;3-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine.
What is the SMILES notation for tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate;3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine;3-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine?
The canonical SMILES for tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate;3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine;3-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine is CC(C)(C)OC(=O)NCCCCn1cc(-c2cccc(OCc3ccccc3)c2)c2c(N)nccc21.COc1cccc(-c2c[nH]c3ccnc(NCc4cccnc4)c23)c1.COc1cccc(-c2c[nH]c3ccnc(Nc4cccnc4)c23)c1.
What is the InChIKey of tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate;3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine;3-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine?
The InChIKey is BOTMYTOIGQUHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3.C20H18N4O.C19H16N4O/c1-29(2,3)36-28(34)32-15-7-8-17-33-19-24(26-25(33)14-16-31-27(26)30)22-12-9-13-23(18-22)35-20-21-10-5-4-6-11-21;1-25-16-6-2-5-15(10-16)17-13-23-18-7-9-22-20(19(17)18)24-12-14-4-3-8-21-11-14;1-24-15-6-2-4-13(10-15)16-12-22-17-7-9-21-19(18(16)17)23-14-5-3-8-20-11-14/h4-6,9-14,16,18-19H,7-8,15,17,20H2,1-3H3,(H2,30,31)(H,32,34);2-11,13,23H,12H2,1H3,(H,22,24);2-12,22H,1H3,(H,21,23).
What are the key properties of tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate;3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine;3-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine?
tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate;3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine;3-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine has a molecular weight of 1133.37 g/mol, XLogP of 14.79, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-amino-3-(3-phenylmethoxyphenyl)pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate;3-(3-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-amine;3-(3-methoxyphenyl)-N-pyridin-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine is sourced from PubChem (CID 157415228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).