N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)adamantane-1-carboxamide

C29H31N3O — CID 3110684

IUPACN-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)adamantane-1-carboxamide
SMILESO=C(Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H31N3O/c33-28(29-15-20-12-21(16-29)14-22(13-20)17-29)31-26-23-8-4-5-9-25(23)30-27-24(26)10-11-32(27)18-19-6-2-1-3-7-19/h1-9,20-22H,10-18H2,(H,30,31,33)
InChIKeyMXCTUWTYSBLDEZ-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.95
Rot. Bonds4

About N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)adamantane-1-carboxamide

N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)adamantane-1-carboxamide (PubChem CID 3110684) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)adamantane-1-carboxamide
PubChem CID3110684
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC NameN-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)adamantane-1-carboxamide
SMILESO=C(Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H31N3O/c33-28(29-15-20-12-21(16-29)14-22(13-20)17-29)31-26-23-8-4-5-9-25(23)30-27-24(26)10-11-32(27)18-19-6-2-1-3-7-19/h1-9,20-22H,10-18H2,(H,30,31,33)
InChIKeyMXCTUWTYSBLDEZ-UHFFFAOYSA-N
XLogP5.95
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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)adamantane-1-carboxamide?
The IUPAC name of N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)adamantane-1-carboxamide (CID 3110684) is N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)adamantane-1-carboxamide is O=C(Nc1c2c(nc3ccccc13)N(Cc1ccccc1)CC2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)adamantane-1-carboxamide?
The InChIKey is MXCTUWTYSBLDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O/c33-28(29-15-20-12-21(16-29)14-22(13-20)17-29)31-26-23-8-4-5-9-25(23)30-27-24(26)10-11-32(27)18-19-6-2-1-3-7-19/h1-9,20-22H,10-18H2,(H,30,31,33).
What are the key properties of N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)adamantane-1-carboxamide?
N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)adamantane-1-carboxamide has a molecular weight of 437.59 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)adamantane-1-carboxamide is sourced from PubChem (CID 3110684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).