N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide

C35H41N3O2 — CID 6611277

IUPACN-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
SMILESCC(C)(C)c1cc(CCC(=O)Nc2c3c(nc4ccccc24)N(Cc2ccccc2)CC3)cc(C(C)(C)C)c1O
InChIInChI=1S/C35H41N3O2/c1-34(2,3)27-20-24(21-28(32(27)40)35(4,5)6)16-17-30(39)37-31-25-14-10-11-15-29(25)36-33-26(31)18-19-38(33)22-23-12-8-7-9-13-23/h7-15,20-21,40H,16-19,22H2,1-6H3,(H,36,37,39)
InChIKeyMPLDFJRNLRSHLV-UHFFFAOYSA-N
MW535.73 g/mol
LogP7.67
Rot. Bonds6

About N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide

N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide (PubChem CID 6611277) has the molecular formula C35H41N3O2 and a molecular weight of 535.73 g/mol. Its IUPAC name is N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
PubChem CID6611277
Molecular FormulaC35H41N3O2
Molecular Weight535.73 g/mol
Exact Mass535.32
IUPAC NameN-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide
SMILESCC(C)(C)c1cc(CCC(=O)Nc2c3c(nc4ccccc24)N(Cc2ccccc2)CC3)cc(C(C)(C)C)c1O
InChIInChI=1S/C35H41N3O2/c1-34(2,3)27-20-24(21-28(32(27)40)35(4,5)6)16-17-30(39)37-31-25-14-10-11-15-29(25)36-33-26(31)18-19-38(33)22-23-12-8-7-9-13-23/h7-15,20-21,40H,16-19,22H2,1-6H3,(H,36,37,39)
InChIKeyMPLDFJRNLRSHLV-UHFFFAOYSA-N
XLogP7.67
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide?
The IUPAC name of N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide (CID 6611277) is N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide.
What is the SMILES notation for N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide?
The canonical SMILES for N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide is CC(C)(C)c1cc(CCC(=O)Nc2c3c(nc4ccccc24)N(Cc2ccccc2)CC3)cc(C(C)(C)C)c1O.
What is the InChIKey of N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide?
The InChIKey is MPLDFJRNLRSHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O2/c1-34(2,3)27-20-24(21-28(32(27)40)35(4,5)6)16-17-30(39)37-31-25-14-10-11-15-29(25)36-33-26(31)18-19-38(33)22-23-12-8-7-9-13-23/h7-15,20-21,40H,16-19,22H2,1-6H3,(H,36,37,39).
What are the key properties of N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide?
N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide has a molecular weight of 535.73 g/mol, XLogP of 7.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide is sourced from PubChem (CID 6611277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).