(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

C27H33ClN4O3 — CID 58080684

IUPAC(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccnc3[nH]ccc23)C1
InChIInChI=1S/C27H33ClN4O3/c1-18(2)14-32(15-19-12-23(28)25-24(13-19)34-10-3-11-35-25)27(33)21-6-9-31(17-21)16-20-4-7-29-26-22(20)5-8-30-26/h4-5,7-8,12-13,18,21H,3,6,9-11,14-17H2,1-2H3,(H,29,30)/t21-/m1/s1
InChIKeyGDSKANCFTXRYON-OAQYLSRUSA-N
MW497.04 g/mol
LogP4.88
Rot. Bonds7

About (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 58080684) has the molecular formula C27H33ClN4O3 and a molecular weight of 497.04 g/mol. Its IUPAC name is (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
PubChem CID58080684
Molecular FormulaC27H33ClN4O3
Molecular Weight497.04 g/mol
Exact Mass496.22
IUPAC Name(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccnc3[nH]ccc23)C1
InChIInChI=1S/C27H33ClN4O3/c1-18(2)14-32(15-19-12-23(28)25-24(13-19)34-10-3-11-35-25)27(33)21-6-9-31(17-21)16-20-4-7-29-26-22(20)5-8-30-26/h4-5,7-8,12-13,18,21H,3,6,9-11,14-17H2,1-2H3,(H,29,30)/t21-/m1/s1
InChIKeyGDSKANCFTXRYON-OAQYLSRUSA-N
XLogP4.88
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-carboxamide (CID 58080684) is (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is CC(C)CN(Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)[C@@H]1CCN(Cc2ccnc3[nH]ccc23)C1.
What is the InChIKey of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is GDSKANCFTXRYON-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H33ClN4O3/c1-18(2)14-32(15-19-12-23(28)25-24(13-19)34-10-3-11-35-25)27(33)21-6-9-31(17-21)16-20-4-7-29-26-22(20)5-8-30-26/h4-5,7-8,12-13,18,21H,3,6,9-11,14-17H2,1-2H3,(H,29,30)/t21-/m1/s1.
What are the key properties of (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-carboxamide?
(3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 497.04 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-(2-methylpropyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 58080684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).