N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(oxolan-3-ylmethyl)benzamide

C33H36N4O2 — CID 170176677

IUPACN-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(oxolan-3-ylmethyl)benzamide
SMILESCN1Cc2cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)CC6CCOC6)cc5)c4c3)cc3c2C(CCC3)C1
InChIInChI=1S/C33H36N4O2/c1-36-18-25-5-3-4-24-12-26(13-28(19-36)31(24)25)27-14-29-30(16-35-32(29)34-15-27)22-6-8-23(9-7-22)33(38)37(2)17-21-10-11-39-20-21/h6-9,12-16,21,25H,3-5,10-11,17-20H2,1-2H3,(H,34,35)
InChIKeyZGIODKQKJZMQOD-UHFFFAOYSA-N
MW520.68 g/mol
LogP5.87
Rot. Bonds5

About N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(oxolan-3-ylmethyl)benzamide

N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(oxolan-3-ylmethyl)benzamide (PubChem CID 170176677) has the molecular formula C33H36N4O2 and a molecular weight of 520.68 g/mol. Its IUPAC name is N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(oxolan-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(oxolan-3-ylmethyl)benzamide
PubChem CID170176677
Molecular FormulaC33H36N4O2
Molecular Weight520.68 g/mol
Exact Mass520.28
IUPAC NameN-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(oxolan-3-ylmethyl)benzamide
SMILESCN1Cc2cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)CC6CCOC6)cc5)c4c3)cc3c2C(CCC3)C1
InChIInChI=1S/C33H36N4O2/c1-36-18-25-5-3-4-24-12-26(13-28(19-36)31(24)25)27-14-29-30(16-35-32(29)34-15-27)22-6-8-23(9-7-22)33(38)37(2)17-21-10-11-39-20-21/h6-9,12-16,21,25H,3-5,10-11,17-20H2,1-2H3,(H,34,35)
InChIKeyZGIODKQKJZMQOD-UHFFFAOYSA-N
XLogP5.87
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(oxolan-3-ylmethyl)benzamide?
The IUPAC name of N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(oxolan-3-ylmethyl)benzamide (CID 170176677) is N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(oxolan-3-ylmethyl)benzamide.
What is the SMILES notation for N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(oxolan-3-ylmethyl)benzamide?
The canonical SMILES for N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(oxolan-3-ylmethyl)benzamide is CN1Cc2cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)CC6CCOC6)cc5)c4c3)cc3c2C(CCC3)C1.
What is the InChIKey of N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(oxolan-3-ylmethyl)benzamide?
The InChIKey is ZGIODKQKJZMQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O2/c1-36-18-25-5-3-4-24-12-26(13-28(19-36)31(24)25)27-14-29-30(16-35-32(29)34-15-27)22-6-8-23(9-7-22)33(38)37(2)17-21-10-11-39-20-21/h6-9,12-16,21,25H,3-5,10-11,17-20H2,1-2H3,(H,34,35).
What are the key properties of N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(oxolan-3-ylmethyl)benzamide?
N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(oxolan-3-ylmethyl)benzamide has a molecular weight of 520.68 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[5-(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-(oxolan-3-ylmethyl)benzamide is sourced from PubChem (CID 170176677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).