(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

C19H26N6O2 — CID 97122689

IUPAC(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cc(C(=O)N2CCC[C@@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)n[nH]1
InChIInChI=1S/C19H26N6O2/c1-14-9-16(23-22-14)18(27)25-7-2-5-19(12-25)6-3-17(26)24(11-19)8-4-15-10-20-13-21-15/h9-10,13H,2-8,11-12H2,1H3,(H,20,21)(H,22,23)/t19-/m0/s1
InChIKeyZCEIIOXKBHZPBF-IBGZPJMESA-N
MW370.46 g/mol
LogP1.53
Rot. Bonds4

About (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97122689) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID97122689
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCc1cc(C(=O)N2CCC[C@@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)n[nH]1
InChIInChI=1S/C19H26N6O2/c1-14-9-16(23-22-14)18(27)25-7-2-5-19(12-25)6-3-17(26)24(11-19)8-4-15-10-20-13-21-15/h9-10,13H,2-8,11-12H2,1H3,(H,20,21)(H,22,23)/t19-/m0/s1
InChIKeyZCEIIOXKBHZPBF-IBGZPJMESA-N
XLogP1.53
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 97122689) is (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is Cc1cc(C(=O)N2CCC[C@@]3(CCC(=O)N(CCc4cnc[nH]4)C3)C2)n[nH]1.
What is the InChIKey of (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is ZCEIIOXKBHZPBF-IBGZPJMESA-N. The full InChI is InChI=1S/C19H26N6O2/c1-14-9-16(23-22-14)18(27)25-7-2-5-19(12-25)6-3-17(26)24(11-19)8-4-15-10-20-13-21-15/h9-10,13H,2-8,11-12H2,1H3,(H,20,21)(H,22,23)/t19-/m0/s1.
What are the key properties of (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 370.46 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97122689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).