(3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide

C23H28FN3O2 — CID 54665422

IUPAC(3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCCCNC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccc(F)cc4)cc3[C@@H]21
InChIInChI=1S/C23H28FN3O2/c1-3-11-25-23(29)27-12-10-18-21(14-28)26(2)20-9-6-16(13-19(20)22(18)27)15-4-7-17(24)8-5-15/h4-9,13,18,21-22,28H,3,10-12,14H2,1-2H3,(H,25,29)/t18-,21-,22-/m1/s1
InChIKeyFUQCAVMYHIAVPH-STZQEDGTSA-N
MW397.49 g/mol
LogP3.79
Rot. Bonds4

About (3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide

(3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (PubChem CID 54665422) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is (3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
PubChem CID54665422
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name(3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide
SMILESCCCNC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccc(F)cc4)cc3[C@@H]21
InChIInChI=1S/C23H28FN3O2/c1-3-11-25-23(29)27-12-10-18-21(14-28)26(2)20-9-6-16(13-19(20)22(18)27)15-4-7-17(24)8-5-15/h4-9,13,18,21-22,28H,3,10-12,14H2,1-2H3,(H,25,29)/t18-,21-,22-/m1/s1
InChIKeyFUQCAVMYHIAVPH-STZQEDGTSA-N
XLogP3.79
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The IUPAC name of (3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide (CID 54665422) is (3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide.
What is the SMILES notation for (3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The canonical SMILES for (3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is CCCNC(=O)N1CC[C@@H]2[C@@H](CO)N(C)c3ccc(-c4ccc(F)cc4)cc3[C@@H]21.
What is the InChIKey of (3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
The InChIKey is FUQCAVMYHIAVPH-STZQEDGTSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-3-11-25-23(29)27-12-10-18-21(14-28)26(2)20-9-6-16(13-19(20)22(18)27)15-4-7-17(24)8-5-15/h4-9,13,18,21-22,28H,3,10-12,14H2,1-2H3,(H,25,29)/t18-,21-,22-/m1/s1.
What are the key properties of (3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide?
(3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide has a molecular weight of 397.49 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bR)-8-(4-fluorophenyl)-4-(hydroxymethyl)-5-methyl-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide is sourced from PubChem (CID 54665422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).