tert-butyl 2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate

C30H40N6O5 — CID 139970635

IUPACtert-butyl 2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(CN2CCN(Cc3cc4cnccc4n3C(=O)OC(C)(C)C)C(=O)C2)cc2c1CCNC2
InChIInChI=1S/C30H40N6O5/c1-29(2,3)40-27(38)35-22(13-20-15-31-9-7-24(20)35)17-33-11-12-34(26(37)19-33)18-23-14-21-16-32-10-8-25(21)36(23)28(39)41-30(4,5)6/h8,10,13-14,16,31H,7,9,11-12,15,17-19H2,1-6H3
InChIKeyBINBIBATIUZEOB-UHFFFAOYSA-N
MW564.69 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl 2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 139970635) has the molecular formula C30H40N6O5 and a molecular weight of 564.69 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID139970635
Molecular FormulaC30H40N6O5
Molecular Weight564.69 g/mol
Exact Mass564.31
IUPAC Nametert-butyl 2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(CN2CCN(Cc3cc4cnccc4n3C(=O)OC(C)(C)C)C(=O)C2)cc2c1CCNC2
InChIInChI=1S/C30H40N6O5/c1-29(2,3)40-27(38)35-22(13-20-15-31-9-7-24(20)35)17-33-11-12-34(26(37)19-33)18-23-14-21-16-32-10-8-25(21)36(23)28(39)41-30(4,5)6/h8,10,13-14,16,31H,7,9,11-12,15,17-19H2,1-6H3
InChIKeyBINBIBATIUZEOB-UHFFFAOYSA-N
XLogP3.89
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[[4-[2-(5-chlorothiophen-2-yl)ethylsulfonyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate
CID 11731240
2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid
CID 142647097
tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71304664
tert-butyl 2-phenylpyrrolo[3,2-c]pyridine-1-carboxylate
CID 69193959
tert-butyl 5-oxido-2-[(2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl)methyl]pyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
CID 11092042
tert-butyl 2-(4-iodobenzoyl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 138534617
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazine-1-carboxylate
CID 112721458
tert-butyl 2-[6-(dimethylamino)-3-oxo-1,2-dihydroisoindol-4-yl]-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68810209
tert-butyl 2-(6-ethenyl-3-oxo-1,2-dihydroisoindol-4-yl)-5-(piperidin-1-ylmethyl)indole-1-carboxylate
CID 68815556
tert-butyl 1-(cyclopropylmethyl)-2-oxoimidazo[4,5-c]pyridine-3-carboxylate
CID 18334928
tert-butyl 2,3-dihydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 11020412
tert-butyl 2-prop-2-enylindole-1-carboxylate
CID 71425523

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate (CID 139970635) is tert-butyl 2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1c(CN2CCN(Cc3cc4cnccc4n3C(=O)OC(C)(C)C)C(=O)C2)cc2c1CCNC2.
What is the InChIKey of tert-butyl 2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is BINBIBATIUZEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O5/c1-29(2,3)40-27(38)35-22(13-20-15-31-9-7-24(20)35)17-33-11-12-34(26(37)19-33)18-23-14-21-16-32-10-8-25(21)36(23)28(39)41-30(4,5)6/h8,10,13-14,16,31H,7,9,11-12,15,17-19H2,1-6H3.
What are the key properties of tert-butyl 2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 564.69 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 139970635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).