5-[ethyl-[2-[[4-[[(5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide

C33H38N6O3 — CID 145020714

IUPAC5-[ethyl-[2-[[4-[[(5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
SMILESCCN(c1ccnc(NC(=O)c2ccc(CN3C4CC[C@@H]3CC(OC)C4)cc2)c1)c1ccc2c(ccn2C(=O)NC)c1
InChIInChI=1S/C33H38N6O3/c1-4-37(25-11-12-30-24(17-25)14-16-38(30)33(41)34-2)28-13-15-35-31(20-28)36-32(40)23-7-5-22(6-8-23)21-39-26-9-10-27(39)19-29(18-26)42-3/h5-8,11-17,20,26-27,29H,4,9-10,18-19,21H2,1-3H3,(H,34,41)(H,35,36,40)/t26-,27?,29?/m1/s1
InChIKeyJZMYIQISOUDHMR-JTENNJLISA-N
MW566.71 g/mol
LogP5.78
Rot. Bonds8

About 5-[ethyl-[2-[[4-[[(5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide

5-[ethyl-[2-[[4-[[(5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide (PubChem CID 145020714) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is 5-[ethyl-[2-[[4-[[(5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide.

Molecular Properties

Compound Name5-[ethyl-[2-[[4-[[(5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
PubChem CID145020714
Molecular FormulaC33H38N6O3
Molecular Weight566.71 g/mol
Exact Mass566.30
IUPAC Name5-[ethyl-[2-[[4-[[(5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide
SMILESCCN(c1ccnc(NC(=O)c2ccc(CN3C4CC[C@@H]3CC(OC)C4)cc2)c1)c1ccc2c(ccn2C(=O)NC)c1
InChIInChI=1S/C33H38N6O3/c1-4-37(25-11-12-30-24(17-25)14-16-38(30)33(41)34-2)28-13-15-35-31(20-28)36-32(40)23-7-5-22(6-8-23)21-39-26-9-10-27(39)19-29(18-26)42-3/h5-8,11-17,20,26-27,29H,4,9-10,18-19,21H2,1-3H3,(H,34,41)(H,35,36,40)/t26-,27?,29?/m1/s1
InChIKeyJZMYIQISOUDHMR-JTENNJLISA-N
XLogP5.78
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[ethyl-[2-[[4-[[(5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-[2-[[4-[[(5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
The IUPAC name of 5-[ethyl-[2-[[4-[[(5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide (CID 145020714) is 5-[ethyl-[2-[[4-[[(5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide.
What is the SMILES notation for 5-[ethyl-[2-[[4-[[(5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
The canonical SMILES for 5-[ethyl-[2-[[4-[[(5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide is CCN(c1ccnc(NC(=O)c2ccc(CN3C4CC[C@@H]3CC(OC)C4)cc2)c1)c1ccc2c(ccn2C(=O)NC)c1.
What is the InChIKey of 5-[ethyl-[2-[[4-[[(5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
The InChIKey is JZMYIQISOUDHMR-JTENNJLISA-N. The full InChI is InChI=1S/C33H38N6O3/c1-4-37(25-11-12-30-24(17-25)14-16-38(30)33(41)34-2)28-13-15-35-31(20-28)36-32(40)23-7-5-22(6-8-23)21-39-26-9-10-27(39)19-29(18-26)42-3/h5-8,11-17,20,26-27,29H,4,9-10,18-19,21H2,1-3H3,(H,34,41)(H,35,36,40)/t26-,27?,29?/m1/s1.
What are the key properties of 5-[ethyl-[2-[[4-[[(5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide?
5-[ethyl-[2-[[4-[[(5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide has a molecular weight of 566.71 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl-[2-[[4-[[(5R)-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoyl]amino]-4-pyridinyl]amino]-N-methylindole-1-carboxamide is sourced from PubChem (CID 145020714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).