(6S)-10-(cyclopropylmethyl)-4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C21H31N3O3 — CID 97195951

IUPAC(6S)-10-(cyclopropylmethyl)-4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1cc(C(=O)N2CCN(C)[C@]3(CCC(=O)N(CC4CC4)CC3)C2)c(C)o1
InChIInChI=1S/C21H31N3O3/c1-15-12-18(16(2)27-15)20(26)24-11-10-22(3)21(14-24)7-6-19(25)23(9-8-21)13-17-4-5-17/h12,17H,4-11,13-14H2,1-3H3/t21-/m0/s1
InChIKeyFXPFQJGRKXLFCQ-NRFANRHFSA-N
MW373.50 g/mol
LogP2.45
Rot. Bonds3

About (6S)-10-(cyclopropylmethyl)-4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-10-(cyclopropylmethyl)-4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97195951) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (6S)-10-(cyclopropylmethyl)-4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-10-(cyclopropylmethyl)-4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97195951
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(6S)-10-(cyclopropylmethyl)-4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1cc(C(=O)N2CCN(C)[C@]3(CCC(=O)N(CC4CC4)CC3)C2)c(C)o1
InChIInChI=1S/C21H31N3O3/c1-15-12-18(16(2)27-15)20(26)24-11-10-22(3)21(14-24)7-6-19(25)23(9-8-21)13-17-4-5-17/h12,17H,4-11,13-14H2,1-3H3/t21-/m0/s1
InChIKeyFXPFQJGRKXLFCQ-NRFANRHFSA-N
XLogP2.45
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-10-(cyclopropylmethyl)-4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-10-(cyclopropylmethyl)-4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97195951) is (6S)-10-(cyclopropylmethyl)-4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-10-(cyclopropylmethyl)-4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-10-(cyclopropylmethyl)-4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is Cc1cc(C(=O)N2CCN(C)[C@]3(CCC(=O)N(CC4CC4)CC3)C2)c(C)o1.
What is the InChIKey of (6S)-10-(cyclopropylmethyl)-4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is FXPFQJGRKXLFCQ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-15-12-18(16(2)27-15)20(26)24-11-10-22(3)21(14-24)7-6-19(25)23(9-8-21)13-17-4-5-17/h12,17H,4-11,13-14H2,1-3H3/t21-/m0/s1.
What are the key properties of (6S)-10-(cyclopropylmethyl)-4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-10-(cyclopropylmethyl)-4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 373.50 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-10-(cyclopropylmethyl)-4-(2,5-dimethylfuran-3-carbonyl)-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97195951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).