tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C42H50FN5O4 — CID 176811483

IUPACtert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCc1nc(C)ccc1-c1cc(C(=O)N2CCN(c3ccc(F)cc3OC)CC2)cc2cc(C3=CCCN(C(=O)OC(C)(C)C)C3)n(CC3CC3)c12
InChIInChI=1S/C42H50FN5O4/c1-7-35-33(14-10-27(2)44-35)34-22-31(40(49)46-19-17-45(18-20-46)36-15-13-32(43)24-38(36)51-6)21-30-23-37(48(39(30)34)25-28-11-12-28)29-9-8-16-47(26-29)41(50)52-42(3,4)5/h9-10,13-15,21-24,28H,7-8,11-12,16-20,25-26H2,1-6H3
InChIKeyUQIZIPSRECJFKM-UHFFFAOYSA-N
MW707.89 g/mol
LogP8.12
Rot. Bonds8

About tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 176811483) has the molecular formula C42H50FN5O4 and a molecular weight of 707.89 g/mol. Its IUPAC name is tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID176811483
Molecular FormulaC42H50FN5O4
Molecular Weight707.89 g/mol
Exact Mass707.38
IUPAC Nametert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCc1nc(C)ccc1-c1cc(C(=O)N2CCN(c3ccc(F)cc3OC)CC2)cc2cc(C3=CCCN(C(=O)OC(C)(C)C)C3)n(CC3CC3)c12
InChIInChI=1S/C42H50FN5O4/c1-7-35-33(14-10-27(2)44-35)34-22-31(40(49)46-19-17-45(18-20-46)36-15-13-32(43)24-38(36)51-6)21-30-23-37(48(39(30)34)25-28-11-12-28)29-9-8-16-47(26-29)41(50)52-42(3,4)5/h9-10,13-15,21-24,28H,7-8,11-12,16-20,25-26H2,1-6H3
InChIKeyUQIZIPSRECJFKM-UHFFFAOYSA-N
XLogP8.12
TPSA80.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.89
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

1-[5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177171661
tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176811829
3-[5-[1-ethyl-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropanoic acid
CID 177170874
cis-(1R,2S)-2-[5-[1-(cyclopropylmethyl)-7-(6-ethyl-2-methyl-3-pyridinyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 177171659
1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid
CID 176811536
1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid
CID 177171895
[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-(1,2,3,6-tetrahydropyridin-5-yl)indol-5-yl]-(4-cyclopropylpiperazin-1-yl)methanone
CID 176811547
1-[5-[7-bromo-1-(cyclopropylmethyl)-5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 176811788
tert-butyl 4-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162754299
tert-butyl 5-[5-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176811874
[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-propan-2-ylindol-5-yl]-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone
CID 176811677
tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171474596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 176811483) is tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCc1nc(C)ccc1-c1cc(C(=O)N2CCN(c3ccc(F)cc3OC)CC2)cc2cc(C3=CCCN(C(=O)OC(C)(C)C)C3)n(CC3CC3)c12.
What is the InChIKey of tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UQIZIPSRECJFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50FN5O4/c1-7-35-33(14-10-27(2)44-35)34-22-31(40(49)46-19-17-45(18-20-46)36-15-13-32(43)24-38(36)51-6)21-30-23-37(48(39(30)34)25-28-11-12-28)29-9-8-16-47(26-29)41(50)52-42(3,4)5/h9-10,13-15,21-24,28H,7-8,11-12,16-20,25-26H2,1-6H3.
What are the key properties of tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 707.89 g/mol, XLogP of 8.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 176811483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).