tert-butyl N-[4-[3-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate

C31H38N4O4 — CID 59765096

IUPACtert-butyl N-[4-[3-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate
SMILESCOc1ccc(CNc2nccc3c2c(-c2cccc(OC)c2)cn3CCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H38N4O4/c1-31(2,3)39-30(36)33-16-6-7-18-35-21-26(23-9-8-10-25(19-23)38-5)28-27(35)15-17-32-29(28)34-20-22-11-13-24(37-4)14-12-22/h8-15,17,19,21H,6-7,16,18,20H2,1-5H3,(H,32,34)(H,33,36)
InChIKeySZKUFJSEHBLYJC-UHFFFAOYSA-N
MW530.67 g/mol
LogP6.64
Rot. Bonds11

About tert-butyl N-[4-[3-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate

tert-butyl N-[4-[3-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate (PubChem CID 59765096) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate
PubChem CID59765096
Molecular FormulaC31H38N4O4
Molecular Weight530.67 g/mol
Exact Mass530.29
IUPAC Nametert-butyl N-[4-[3-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate
SMILESCOc1ccc(CNc2nccc3c2c(-c2cccc(OC)c2)cn3CCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H38N4O4/c1-31(2,3)39-30(36)33-16-6-7-18-35-21-26(23-9-8-10-25(19-23)38-5)28-27(35)15-17-32-29(28)34-20-22-11-13-24(37-4)14-12-22/h8-15,17,19,21H,6-7,16,18,20H2,1-5H3,(H,32,34)(H,33,36)
InChIKeySZKUFJSEHBLYJC-UHFFFAOYSA-N
XLogP6.64
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate (CID 59765096) is tert-butyl N-[4-[3-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate is COc1ccc(CNc2nccc3c2c(-c2cccc(OC)c2)cn3CCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[3-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate?
The InChIKey is SZKUFJSEHBLYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-31(2,3)39-30(36)33-16-6-7-18-35-21-26(23-9-8-10-25(19-23)38-5)28-27(35)15-17-32-29(28)34-20-22-11-13-24(37-4)14-12-22/h8-15,17,19,21H,6-7,16,18,20H2,1-5H3,(H,32,34)(H,33,36).
What are the key properties of tert-butyl N-[4-[3-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate?
tert-butyl N-[4-[3-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate has a molecular weight of 530.67 g/mol, XLogP of 6.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(3-methoxyphenyl)-4-[(4-methoxyphenyl)methylamino]pyrrolo[3,2-c]pyridin-1-yl]butyl]carbamate is sourced from PubChem (CID 59765096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).