1-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea

C27H38F3N5O — CID 58720003

IUPAC1-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea
SMILESC[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCNC(=O)NCC3CCCN3C)C[C@@H]21
InChIInChI=1S/C27H38F3N5O/c1-17-22-16-35(11-4-9-31-26(36)32-15-20-5-3-10-34(20)2)12-8-18(22)13-24-25(17)21-14-19(27(28,29)30)6-7-23(21)33-24/h6-7,14,17-18,20,22,33H,3-5,8-13,15-16H2,1-2H3,(H2,31,32,36)/t17-,18-,20?,22-/m1/s1
InChIKeySXGKURUYAUOERG-JSXJZVKPSA-N
MW505.63 g/mol
LogP4.57
Rot. Bonds6

About 1-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea

1-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea (PubChem CID 58720003) has the molecular formula C27H38F3N5O and a molecular weight of 505.63 g/mol. Its IUPAC name is 1-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea
PubChem CID58720003
Molecular FormulaC27H38F3N5O
Molecular Weight505.63 g/mol
Exact Mass505.30
IUPAC Name1-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea
SMILESC[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCNC(=O)NCC3CCCN3C)C[C@@H]21
InChIInChI=1S/C27H38F3N5O/c1-17-22-16-35(11-4-9-31-26(36)32-15-20-5-3-10-34(20)2)12-8-18(22)13-24-25(17)21-14-19(27(28,29)30)6-7-23(21)33-24/h6-7,14,17-18,20,22,33H,3-5,8-13,15-16H2,1-2H3,(H2,31,32,36)/t17-,18-,20?,22-/m1/s1
InChIKeySXGKURUYAUOERG-JSXJZVKPSA-N
XLogP4.57
TPSA63.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea?
The IUPAC name of 1-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea (CID 58720003) is 1-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea.
What is the SMILES notation for 1-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea?
The canonical SMILES for 1-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea is C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCCNC(=O)NCC3CCCN3C)C[C@@H]21.
What is the InChIKey of 1-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea?
The InChIKey is SXGKURUYAUOERG-JSXJZVKPSA-N. The full InChI is InChI=1S/C27H38F3N5O/c1-17-22-16-35(11-4-9-31-26(36)32-15-20-5-3-10-34(20)2)12-8-18(22)13-24-25(17)21-14-19(27(28,29)30)6-7-23(21)33-24/h6-7,14,17-18,20,22,33H,3-5,8-13,15-16H2,1-2H3,(H2,31,32,36)/t17-,18-,20?,22-/m1/s1.
What are the key properties of 1-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea?
1-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea has a molecular weight of 505.63 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]urea is sourced from PubChem (CID 58720003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).