1-[(5R)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-5H-pyrido[4,3-b]indole-4-carboxamide

C29H28F3N5O3 — CID 122608562

About 1-[(5R)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-5H-pyrido[4,3-b]indole-4-carboxamide

1-[(5R)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-5H-pyrido[4,3-b]indole-4-carboxamide (PubChem CID 122608562) has the molecular formula C29H28F3N5O3 and a molecular weight of 551.57 g/mol. Its IUPAC name is 1-[(5R)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-5H-pyrido[4,3-b]indole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(5R)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-5H-pyrido[4,3-b]indole-4-carboxamide
• PubChem CID: 122608562
• Molecular Formula: C29H28F3N5O3
• Molecular Weight: 551.57 g/mol
• Exact Mass: 551.21
• IUPAC Name: 1-[(5R)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-5H-pyrido[4,3-b]indole-4-carboxamide
• SMILES: CN1CC[C@@]2(CCCN(c3ncc(C(N)=O)c4[nH]c5cc(-c6ccc(C(O)C(F)(F)F)cc6)ccc5c34)C2)C1=O
• InChI: InChI=1S/C29H28F3N5O3/c1-36-12-10-28(27(36)40)9-2-11-37(15-28)26-22-19-8-7-18(13-21(19)35-23(22)20(14-34-26)25(33)39)16-3-5-17(6-4-16)24(38)29(30,31)32/h3-8,13-14,24,35,38H,2,9-12,15H2,1H3,(H2,33,39)/t24?,28-/m1/s1
• InChIKey: QHYLXQZKQDKZMJ-ITCMONMYSA-N
• XLogP: 4.53
• TPSA: 115.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.57
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-5H-pyrido[4,3-b]indole-4-carboxamide?

The IUPAC name of 1-[(5R)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-5H-pyrido[4,3-b]indole-4-carboxamide (CID 122608562) is 1-[(5R)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-5H-pyrido[4,3-b]indole-4-carboxamide.

What is the SMILES notation for 1-[(5R)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-5H-pyrido[4,3-b]indole-4-carboxamide?

The canonical SMILES for 1-[(5R)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-5H-pyrido[4,3-b]indole-4-carboxamide is CN1CC[C@@]2(CCCN(c3ncc(C(N)=O)c4[nH]c5cc(-c6ccc(C(O)C(F)(F)F)cc6)ccc5c34)C2)C1=O.

What is the InChIKey of 1-[(5R)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-5H-pyrido[4,3-b]indole-4-carboxamide?

The InChIKey is QHYLXQZKQDKZMJ-ITCMONMYSA-N. The full InChI is InChI=1S/C29H28F3N5O3/c1-36-12-10-28(27(36)40)9-2-11-37(15-28)26-22-19-8-7-18(13-21(19)35-23(22)20(14-34-26)25(33)39)16-3-5-17(6-4-16)24(38)29(30,31)32/h3-8,13-14,24,35,38H,2,9-12,15H2,1H3,(H2,33,39)/t24?,28-/m1/s1.

What are the key properties of 1-[(5R)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-5H-pyrido[4,3-b]indole-4-carboxamide?

1-[(5R)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-5H-pyrido[4,3-b]indole-4-carboxamide has a molecular weight of 551.57 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5R)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-7-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]-5H-pyrido[4,3-b]indole-4-carboxamide is sourced from PubChem (CID 122608562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).