[3-(4-amino-6-methylimidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl]-[1-[[1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone

C29H39N7O — CID 137349288

IUPAC[3-(4-amino-6-methylimidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl]-[1-[[1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone
SMILESCc1cc2c(ncn2C2(C)CN(C(=O)c3ccn(CC4CCN([C@H]5C=CCCCC5)CC4)c3)C2)c(N)n1
InChIInChI=1S/C29H39N7O/c1-21-15-25-26(27(30)32-21)31-20-36(25)29(2)18-35(19-29)28(37)23-11-12-33(17-23)16-22-9-13-34(14-10-22)24-7-5-3-4-6-8-24/h5,7,11-12,15,17,20,22,24H,3-4,6,8-10,13-14,16,18-19H2,1-2H3,(H2,30,32)/t24-/m0/s1
InChIKeyAVKAVKZKOFSSMY-DEOSSOPVSA-N
MW501.68 g/mol
LogP4.21
Rot. Bonds5

About [3-(4-amino-6-methylimidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl]-[1-[[1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone

[3-(4-amino-6-methylimidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl]-[1-[[1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone (PubChem CID 137349288) has the molecular formula C29H39N7O and a molecular weight of 501.68 g/mol. Its IUPAC name is [3-(4-amino-6-methylimidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl]-[1-[[1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone.

Molecular Properties

Compound Name[3-(4-amino-6-methylimidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl]-[1-[[1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone
PubChem CID137349288
Molecular FormulaC29H39N7O
Molecular Weight501.68 g/mol
Exact Mass501.32
IUPAC Name[3-(4-amino-6-methylimidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl]-[1-[[1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone
SMILESCc1cc2c(ncn2C2(C)CN(C(=O)c3ccn(CC4CCN([C@H]5C=CCCCC5)CC4)c3)C2)c(N)n1
InChIInChI=1S/C29H39N7O/c1-21-15-25-26(27(30)32-21)31-20-36(25)29(2)18-35(19-29)28(37)23-11-12-33(17-23)16-22-9-13-34(14-10-22)24-7-5-3-4-6-8-24/h5,7,11-12,15,17,20,22,24H,3-4,6,8-10,13-14,16,18-19H2,1-2H3,(H2,30,32)/t24-/m0/s1
InChIKeyAVKAVKZKOFSSMY-DEOSSOPVSA-N
XLogP4.21
TPSA85.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(4-amino-6-methylimidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl]-[1-[[1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-6-methylimidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl]-[1-[[1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone?
The IUPAC name of [3-(4-amino-6-methylimidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl]-[1-[[1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone (CID 137349288) is [3-(4-amino-6-methylimidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl]-[1-[[1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone.
What is the SMILES notation for [3-(4-amino-6-methylimidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl]-[1-[[1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone?
The canonical SMILES for [3-(4-amino-6-methylimidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl]-[1-[[1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone is Cc1cc2c(ncn2C2(C)CN(C(=O)c3ccn(CC4CCN([C@H]5C=CCCCC5)CC4)c3)C2)c(N)n1.
What is the InChIKey of [3-(4-amino-6-methylimidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl]-[1-[[1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone?
The InChIKey is AVKAVKZKOFSSMY-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H39N7O/c1-21-15-25-26(27(30)32-21)31-20-36(25)29(2)18-35(19-29)28(37)23-11-12-33(17-23)16-22-9-13-34(14-10-22)24-7-5-3-4-6-8-24/h5,7,11-12,15,17,20,22,24H,3-4,6,8-10,13-14,16,18-19H2,1-2H3,(H2,30,32)/t24-/m0/s1.
What are the key properties of [3-(4-amino-6-methylimidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl]-[1-[[1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone?
[3-(4-amino-6-methylimidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl]-[1-[[1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone has a molecular weight of 501.68 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-6-methylimidazo[4,5-c]pyridin-1-yl)-3-methylazetidin-1-yl]-[1-[[1-[(1R)-cyclohept-2-en-1-yl]piperidin-4-yl]methyl]pyrrol-3-yl]methanone is sourced from PubChem (CID 137349288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).