(5S)-2-[3-[[3-(1-methylpiperidin-2-yl)phenyl]-diphenylmethyl]indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one

C39H41N5O — CID 172700250

IUPAC(5S)-2-[3-[[3-(1-methylpiperidin-2-yl)phenyl]-diphenylmethyl]indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCN1CCCCC1c1cccc(C(c2ccccc2)(c2ccccc2)c2nn(N3CC[C@]4(CCNC4)C3=O)c3ccccc23)c1
InChIInChI=1S/C39H41N5O/c1-42-25-11-10-20-34(42)29-13-12-18-32(27-29)39(30-14-4-2-5-15-30,31-16-6-3-7-17-31)36-33-19-8-9-21-35(33)44(41-36)43-26-23-38(37(43)45)22-24-40-28-38/h2-9,12-19,21,27,34,40H,10-11,20,22-26,28H2,1H3/t34?,38-/m0/s1
InChIKeyCWDZIVKFXKTIIG-GJZOKPFYSA-N
MW595.79 g/mol
LogP6.42
Rot. Bonds6

About (5S)-2-[3-[[3-(1-methylpiperidin-2-yl)phenyl]-diphenylmethyl]indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-[3-[[3-(1-methylpiperidin-2-yl)phenyl]-diphenylmethyl]indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 172700250) has the molecular formula C39H41N5O and a molecular weight of 595.79 g/mol. Its IUPAC name is (5S)-2-[3-[[3-(1-methylpiperidin-2-yl)phenyl]-diphenylmethyl]indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-2-[3-[[3-(1-methylpiperidin-2-yl)phenyl]-diphenylmethyl]indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID172700250
Molecular FormulaC39H41N5O
Molecular Weight595.79 g/mol
Exact Mass595.33
IUPAC Name(5S)-2-[3-[[3-(1-methylpiperidin-2-yl)phenyl]-diphenylmethyl]indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCN1CCCCC1c1cccc(C(c2ccccc2)(c2ccccc2)c2nn(N3CC[C@]4(CCNC4)C3=O)c3ccccc23)c1
InChIInChI=1S/C39H41N5O/c1-42-25-11-10-20-34(42)29-13-12-18-32(27-29)39(30-14-4-2-5-15-30,31-16-6-3-7-17-31)36-33-19-8-9-21-35(33)44(41-36)43-26-23-38(37(43)45)22-24-40-28-38/h2-9,12-19,21,27,34,40H,10-11,20,22-26,28H2,1H3/t34?,38-/m0/s1
InChIKeyCWDZIVKFXKTIIG-GJZOKPFYSA-N
XLogP6.42
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.79
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-[[3-(1-methylpiperidin-2-yl)phenyl]-diphenylmethyl]indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-2-[3-[[3-(1-methylpiperidin-2-yl)phenyl]-diphenylmethyl]indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 172700250) is (5S)-2-[3-[[3-(1-methylpiperidin-2-yl)phenyl]-diphenylmethyl]indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-2-[3-[[3-(1-methylpiperidin-2-yl)phenyl]-diphenylmethyl]indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-2-[3-[[3-(1-methylpiperidin-2-yl)phenyl]-diphenylmethyl]indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one is CN1CCCCC1c1cccc(C(c2ccccc2)(c2ccccc2)c2nn(N3CC[C@]4(CCNC4)C3=O)c3ccccc23)c1.
What is the InChIKey of (5S)-2-[3-[[3-(1-methylpiperidin-2-yl)phenyl]-diphenylmethyl]indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is CWDZIVKFXKTIIG-GJZOKPFYSA-N. The full InChI is InChI=1S/C39H41N5O/c1-42-25-11-10-20-34(42)29-13-12-18-32(27-29)39(30-14-4-2-5-15-30,31-16-6-3-7-17-31)36-33-19-8-9-21-35(33)44(41-36)43-26-23-38(37(43)45)22-24-40-28-38/h2-9,12-19,21,27,34,40H,10-11,20,22-26,28H2,1H3/t34?,38-/m0/s1.
What are the key properties of (5S)-2-[3-[[3-(1-methylpiperidin-2-yl)phenyl]-diphenylmethyl]indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-[3-[[3-(1-methylpiperidin-2-yl)phenyl]-diphenylmethyl]indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 595.79 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-[[3-(1-methylpiperidin-2-yl)phenyl]-diphenylmethyl]indazol-1-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 172700250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).