(6S,11S)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride

C24H31Cl2N5O — CID 171316660

IUPAC(6S,11S)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride
SMILESCl.Cl.O[C@H]1CCNC[C@]12CCCN(Cc1cn(-c3ccccc3)nc1-c1ccncc1)C2
InChIInChI=1S/C24H29N5O.2ClH/c30-22-9-13-26-17-24(22)10-4-14-28(18-24)15-20-16-29(21-5-2-1-3-6-21)27-23(20)19-7-11-25-12-8-19;;/h1-3,5-8,11-12,16,22,26,30H,4,9-10,13-15,17-18H2;2*1H/t22-,24-;;/m0../s1
InChIKeyNAUZOLPNYUAAJN-SBKRINIZSA-N
MW476.45 g/mol
LogP3.71
Rot. Bonds4

About (6S,11S)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride

(6S,11S)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride (PubChem CID 171316660) has the molecular formula C24H31Cl2N5O and a molecular weight of 476.45 g/mol. Its IUPAC name is (6S,11S)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride.

Molecular Properties

Compound Name(6S,11S)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride
PubChem CID171316660
Molecular FormulaC24H31Cl2N5O
Molecular Weight476.45 g/mol
Exact Mass475.19
IUPAC Name(6S,11S)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride
SMILESCl.Cl.O[C@H]1CCNC[C@]12CCCN(Cc1cn(-c3ccccc3)nc1-c1ccncc1)C2
InChIInChI=1S/C24H29N5O.2ClH/c30-22-9-13-26-17-24(22)10-4-14-28(18-24)15-20-16-29(21-5-2-1-3-6-21)27-23(20)19-7-11-25-12-8-19;;/h1-3,5-8,11-12,16,22,26,30H,4,9-10,13-15,17-18H2;2*1H/t22-,24-;;/m0../s1
InChIKeyNAUZOLPNYUAAJN-SBKRINIZSA-N
XLogP3.71
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S,11S)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride?
The IUPAC name of (6S,11S)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride (CID 171316660) is (6S,11S)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride.
What is the SMILES notation for (6S,11S)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride?
The canonical SMILES for (6S,11S)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride is Cl.Cl.O[C@H]1CCNC[C@]12CCCN(Cc1cn(-c3ccccc3)nc1-c1ccncc1)C2.
What is the InChIKey of (6S,11S)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride?
The InChIKey is NAUZOLPNYUAAJN-SBKRINIZSA-N. The full InChI is InChI=1S/C24H29N5O.2ClH/c30-22-9-13-26-17-24(22)10-4-14-28(18-24)15-20-16-29(21-5-2-1-3-6-21)27-23(20)19-7-11-25-12-8-19;;/h1-3,5-8,11-12,16,22,26,30H,4,9-10,13-15,17-18H2;2*1H/t22-,24-;;/m0../s1.
What are the key properties of (6S,11S)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride?
(6S,11S)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride has a molecular weight of 476.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,11S)-2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-11-ol;dihydrochloride is sourced from PubChem (CID 171316660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).