methyl N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate

C24H28ClN7O2 — CID 139513459

IUPACmethyl N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESCOC(=O)NC1[C@@H]2CC[C@H]1CN(c1ncnc3c1CN(c1cc(Cl)nc4[nH]ccc14)[C@H](C)C3)C2
InChIInChI=1S/C24H28ClN7O2/c1-13-7-18-17(11-32(13)19-8-20(25)29-22-16(19)5-6-26-22)23(28-12-27-18)31-9-14-3-4-15(10-31)21(14)30-24(33)34-2/h5-6,8,12-15,21H,3-4,7,9-11H2,1-2H3,(H,26,29)(H,30,33)/t13-,14-,15+,21?/m1/s1
InChIKeyPKCJQIGGBVFSOX-YNOVCBQDSA-N
MW481.99 g/mol
LogP3.53
Rot. Bonds3

About methyl N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate

methyl N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate (PubChem CID 139513459) has the molecular formula C24H28ClN7O2 and a molecular weight of 481.99 g/mol. Its IUPAC name is methyl N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
PubChem CID139513459
Molecular FormulaC24H28ClN7O2
Molecular Weight481.99 g/mol
Exact Mass481.20
IUPAC Namemethyl N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
SMILESCOC(=O)NC1[C@@H]2CC[C@H]1CN(c1ncnc3c1CN(c1cc(Cl)nc4[nH]ccc14)[C@H](C)C3)C2
InChIInChI=1S/C24H28ClN7O2/c1-13-7-18-17(11-32(13)19-8-20(25)29-22-16(19)5-6-26-22)23(28-12-27-18)31-9-14-3-4-15(10-31)21(14)30-24(33)34-2/h5-6,8,12-15,21H,3-4,7,9-11H2,1-2H3,(H,26,29)(H,30,33)/t13-,14-,15+,21?/m1/s1
InChIKeyPKCJQIGGBVFSOX-YNOVCBQDSA-N
XLogP3.53
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.99
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The IUPAC name of methyl N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate (CID 139513459) is methyl N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate.
What is the SMILES notation for methyl N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The canonical SMILES for methyl N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate is COC(=O)NC1[C@@H]2CC[C@H]1CN(c1ncnc3c1CN(c1cc(Cl)nc4[nH]ccc14)[C@H](C)C3)C2.
What is the InChIKey of methyl N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
The InChIKey is PKCJQIGGBVFSOX-YNOVCBQDSA-N. The full InChI is InChI=1S/C24H28ClN7O2/c1-13-7-18-17(11-32(13)19-8-20(25)29-22-16(19)5-6-26-22)23(28-12-27-18)31-9-14-3-4-15(10-31)21(14)30-24(33)34-2/h5-6,8,12-15,21H,3-4,7,9-11H2,1-2H3,(H,26,29)(H,30,33)/t13-,14-,15+,21?/m1/s1.
What are the key properties of methyl N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate?
methyl N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate has a molecular weight of 481.99 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R,5S)-3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate is sourced from PubChem (CID 139513459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).