3-[5-[[1-[[4-[2-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]piperidin-4-yl]methyl]-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C55H67N9O5 — CID 177354415

IUPAC3-[5-[[1-[[4-[2-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]piperidin-4-yl]methyl]-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESC[C@@H](c1cc2c(-c3ccc(N)nc3)ccnc2n1C)N1CCC(c2ccc(C(=O)CC3CCC(CN4CCC(Cc5ccc6c(c5)n(CCO)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)cc2)CC1
InChIInChI=1S/C55H67N9O5/c1-35(48-32-45-44(17-22-57-53(45)60(48)2)43-12-15-51(56)58-33-43)62-25-20-41(21-26-62)40-8-10-42(11-9-40)50(66)31-36-3-5-38(6-4-36)34-61-23-18-37(19-24-61)29-39-7-13-46-49(30-39)63(27-28-65)55(69)64(46)47-14-16-52(67)59-54(47)68/h7-13,15,17,22,30,32-33,35-38,41,47,65H,3-6,14,16,18-21,23-29,31,34H2,1-2H3,(H2,56,58)(H,59,67,68)/t35-,36?,38?,47?/m0/s1
InChIKeyHBQYDAJXHRZJTM-XNFWKTEKSA-N
MW934.20 g/mol
LogP7.58
Rot. Bonds14

About 3-[5-[[1-[[4-[2-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]piperidin-4-yl]methyl]-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[[1-[[4-[2-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]piperidin-4-yl]methyl]-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 177354415) has the molecular formula C55H67N9O5 and a molecular weight of 934.20 g/mol. Its IUPAC name is 3-[5-[[1-[[4-[2-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]piperidin-4-yl]methyl]-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[1-[[4-[2-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]piperidin-4-yl]methyl]-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID177354415
Molecular FormulaC55H67N9O5
Molecular Weight934.20 g/mol
Exact Mass933.53
IUPAC Name3-[5-[[1-[[4-[2-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]piperidin-4-yl]methyl]-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESC[C@@H](c1cc2c(-c3ccc(N)nc3)ccnc2n1C)N1CCC(c2ccc(C(=O)CC3CCC(CN4CCC(Cc5ccc6c(c5)n(CCO)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)cc2)CC1
InChIInChI=1S/C55H67N9O5/c1-35(48-32-45-44(17-22-57-53(45)60(48)2)43-12-15-51(56)58-33-43)62-25-20-41(21-26-62)40-8-10-42(11-9-40)50(66)31-36-3-5-38(6-4-36)34-61-23-18-37(19-24-61)29-39-7-13-46-49(30-39)63(27-28-65)55(69)64(46)47-14-16-52(67)59-54(47)68/h7-13,15,17,22,30,32-33,35-38,41,47,65H,3-6,14,16,18-21,23-29,31,34H2,1-2H3,(H2,56,58)(H,59,67,68)/t35-,36?,38?,47?/m0/s1
InChIKeyHBQYDAJXHRZJTM-XNFWKTEKSA-N
XLogP7.58
TPSA173.61 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.20
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[5-[[1-[[4-[2-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]piperidin-4-yl]methyl]-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-[[4-[2-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]piperidin-4-yl]methyl]-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[1-[[4-[2-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]piperidin-4-yl]methyl]-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 177354415) is 3-[5-[[1-[[4-[2-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]piperidin-4-yl]methyl]-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[1-[[4-[2-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]piperidin-4-yl]methyl]-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[1-[[4-[2-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]piperidin-4-yl]methyl]-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is C[C@@H](c1cc2c(-c3ccc(N)nc3)ccnc2n1C)N1CCC(c2ccc(C(=O)CC3CCC(CN4CCC(Cc5ccc6c(c5)n(CCO)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)cc2)CC1.
What is the InChIKey of 3-[5-[[1-[[4-[2-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]piperidin-4-yl]methyl]-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is HBQYDAJXHRZJTM-XNFWKTEKSA-N. The full InChI is InChI=1S/C55H67N9O5/c1-35(48-32-45-44(17-22-57-53(45)60(48)2)43-12-15-51(56)58-33-43)62-25-20-41(21-26-62)40-8-10-42(11-9-40)50(66)31-36-3-5-38(6-4-36)34-61-23-18-37(19-24-61)29-39-7-13-46-49(30-39)63(27-28-65)55(69)64(46)47-14-16-52(67)59-54(47)68/h7-13,15,17,22,30,32-33,35-38,41,47,65H,3-6,14,16,18-21,23-29,31,34H2,1-2H3,(H2,56,58)(H,59,67,68)/t35-,36?,38?,47?/m0/s1.
What are the key properties of 3-[5-[[1-[[4-[2-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]piperidin-4-yl]methyl]-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[[1-[[4-[2-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]piperidin-4-yl]methyl]-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 934.20 g/mol, XLogP of 7.58, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-[[4-[2-[4-[1-[(1S)-1-[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]ethyl]piperidin-4-yl]phenyl]-2-oxoethyl]cyclohexyl]methyl]piperidin-4-yl]methyl]-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177354415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).