cyclopropyl-[(3S)-3-[[2-[4-(3H-isoindol-5-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone

C29H27N5O — CID 161234184

IUPACcyclopropyl-[(3S)-3-[[2-[4-(3H-isoindol-5-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5c(c4)CN=C5)cc3)nc3cnccc32)C1
InChIInChI=1S/C29H27N5O/c35-29(22-5-6-22)33-12-10-19(17-33)18-34-27-9-11-30-16-26(27)32-28(34)21-3-1-20(2-4-21)23-7-8-24-14-31-15-25(24)13-23/h1-4,7-9,11,13-14,16,19,22H,5-6,10,12,15,17-18H2/t19-/m1/s1
InChIKeyUZDNFZSDFVNLRG-LJQANCHMSA-N
MW461.57 g/mol
LogP4.96
Rot. Bonds5

About cyclopropyl-[(3S)-3-[[2-[4-(3H-isoindol-5-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[2-[4-(3H-isoindol-5-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 161234184) has the molecular formula C29H27N5O and a molecular weight of 461.57 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[2-[4-(3H-isoindol-5-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[2-[4-(3H-isoindol-5-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID161234184
Molecular FormulaC29H27N5O
Molecular Weight461.57 g/mol
Exact Mass461.22
IUPAC Namecyclopropyl-[(3S)-3-[[2-[4-(3H-isoindol-5-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5c(c4)CN=C5)cc3)nc3cnccc32)C1
InChIInChI=1S/C29H27N5O/c35-29(22-5-6-22)33-12-10-19(17-33)18-34-27-9-11-30-16-26(27)32-28(34)21-3-1-20(2-4-21)23-7-8-24-14-31-15-25(24)13-23/h1-4,7-9,11,13-14,16,19,22H,5-6,10,12,15,17-18H2/t19-/m1/s1
InChIKeyUZDNFZSDFVNLRG-LJQANCHMSA-N
XLogP4.96
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(3H-isoindol-5-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(3H-isoindol-5-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 161234184) is cyclopropyl-[(3S)-3-[[2-[4-(3H-isoindol-5-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[2-[4-(3H-isoindol-5-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[2-[4-(3H-isoindol-5-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone is O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5c(c4)CN=C5)cc3)nc3cnccc32)C1.
What is the InChIKey of cyclopropyl-[(3S)-3-[[2-[4-(3H-isoindol-5-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is UZDNFZSDFVNLRG-LJQANCHMSA-N. The full InChI is InChI=1S/C29H27N5O/c35-29(22-5-6-22)33-12-10-19(17-33)18-34-27-9-11-30-16-26(27)32-28(34)21-3-1-20(2-4-21)23-7-8-24-14-31-15-25(24)13-23/h1-4,7-9,11,13-14,16,19,22H,5-6,10,12,15,17-18H2/t19-/m1/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[2-[4-(3H-isoindol-5-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[2-[4-(3H-isoindol-5-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 461.57 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[2-[4-(3H-isoindol-5-yl)phenyl]imidazo[4,5-c]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 161234184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).