(3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide

C17H24BrN3O2 — CID 54665094

IUPAC(3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCC(C)NC(=O)N1CC[C@@H]2[C@H]1c1cc(Br)ccc1N(C)[C@@H]2CO
InChIInChI=1S/C17H24BrN3O2/c1-10(2)19-17(23)21-7-6-12-15(9-22)20(3)14-5-4-11(18)8-13(14)16(12)21/h4-5,8,10,12,15-16,22H,6-7,9H2,1-3H3,(H,19,23)/t12-,15+,16-/m0/s1
InChIKeyROLSNKBZZJBICT-MAZHCROVSA-N
MW382.30 g/mol
LogP2.74
Rot. Bonds2

About (3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide

(3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (PubChem CID 54665094) has the molecular formula C17H24BrN3O2 and a molecular weight of 382.30 g/mol. Its IUPAC name is (3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
PubChem CID54665094
Molecular FormulaC17H24BrN3O2
Molecular Weight382.30 g/mol
Exact Mass381.11
IUPAC Name(3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCC(C)NC(=O)N1CC[C@@H]2[C@H]1c1cc(Br)ccc1N(C)[C@@H]2CO
InChIInChI=1S/C17H24BrN3O2/c1-10(2)19-17(23)21-7-6-12-15(9-22)20(3)14-5-4-11(18)8-13(14)16(12)21/h4-5,8,10,12,15-16,22H,6-7,9H2,1-3H3,(H,19,23)/t12-,15+,16-/m0/s1
InChIKeyROLSNKBZZJBICT-MAZHCROVSA-N
XLogP2.74
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide with MolForge

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Related Compounds

CID 21273627
CID 21273627
CID 54664801
CID 54664801
CID 54664802
CID 54664802
CID 54664803
CID 54664803
CID 54664920
CID 54664920
CID 54664921
CID 54664921
CID 54664959
CID 54664959
CID 54665122
CID 54665122
CID 54665299
CID 54665299
CID 54665422
CID 54665422
CID 54665602
CID 54665602
CID 54665603
CID 54665603

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The IUPAC name of (3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (CID 54665094) is (3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.
What is the SMILES notation for (3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The canonical SMILES for (3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is CC(C)NC(=O)N1CC[C@@H]2[C@H]1c1cc(Br)ccc1N(C)[C@@H]2CO.
What is the InChIKey of (3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The InChIKey is ROLSNKBZZJBICT-MAZHCROVSA-N. The full InChI is InChI=1S/C17H24BrN3O2/c1-10(2)19-17(23)21-7-6-12-15(9-22)20(3)14-5-4-11(18)8-13(14)16(12)21/h4-5,8,10,12,15-16,22H,6-7,9H2,1-3H3,(H,19,23)/t12-,15+,16-/m0/s1.
What are the key properties of (3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
(3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide has a molecular weight of 382.30 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-8-bromo-4-(hydroxymethyl)-5-methyl-N-propan-2-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is sourced from PubChem (CID 54665094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).