2-chloro-N-[6-[9-[(1,5-dimethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide

C32H38ClN5O2 — CID 66701195

IUPAC2-chloro-N-[6-[9-[(1,5-dimethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESCc1c(CN2CCC3(CC2)CCN(C(=O)c2ccc4c(c2)C(NC(=O)c2ccccc2Cl)CC4)CC3)cnn1C
InChIInChI=1S/C32H38ClN5O2/c1-22-25(20-34-36(22)2)21-37-15-11-32(12-16-37)13-17-38(18-14-32)31(40)24-8-7-23-9-10-29(27(23)19-24)35-30(39)26-5-3-4-6-28(26)33/h3-8,19-20,29H,9-18,21H2,1-2H3,(H,35,39)
InChIKeyYSYOAPQOJCPYGR-UHFFFAOYSA-N
MW560.14 g/mol
LogP5.32
Rot. Bonds5

About 2-chloro-N-[6-[9-[(1,5-dimethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide

2-chloro-N-[6-[9-[(1,5-dimethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 66701195) has the molecular formula C32H38ClN5O2 and a molecular weight of 560.14 g/mol. Its IUPAC name is 2-chloro-N-[6-[9-[(1,5-dimethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[6-[9-[(1,5-dimethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
PubChem CID66701195
Molecular FormulaC32H38ClN5O2
Molecular Weight560.14 g/mol
Exact Mass559.27
IUPAC Name2-chloro-N-[6-[9-[(1,5-dimethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESCc1c(CN2CCC3(CC2)CCN(C(=O)c2ccc4c(c2)C(NC(=O)c2ccccc2Cl)CC4)CC3)cnn1C
InChIInChI=1S/C32H38ClN5O2/c1-22-25(20-34-36(22)2)21-37-15-11-32(12-16-37)13-17-38(18-14-32)31(40)24-8-7-23-9-10-29(27(23)19-24)35-30(39)26-5-3-4-6-28(26)33/h3-8,19-20,29H,9-18,21H2,1-2H3,(H,35,39)
InChIKeyYSYOAPQOJCPYGR-UHFFFAOYSA-N
XLogP5.32
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.14
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-[6-[9-[(1,5-dimethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[9-[(1,5-dimethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The IUPAC name of 2-chloro-N-[6-[9-[(1,5-dimethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide (CID 66701195) is 2-chloro-N-[6-[9-[(1,5-dimethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[6-[9-[(1,5-dimethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-[6-[9-[(1,5-dimethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide is Cc1c(CN2CCC3(CC2)CCN(C(=O)c2ccc4c(c2)C(NC(=O)c2ccccc2Cl)CC4)CC3)cnn1C.
What is the InChIKey of 2-chloro-N-[6-[9-[(1,5-dimethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The InChIKey is YSYOAPQOJCPYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O2/c1-22-25(20-34-36(22)2)21-37-15-11-32(12-16-37)13-17-38(18-14-32)31(40)24-8-7-23-9-10-29(27(23)19-24)35-30(39)26-5-3-4-6-28(26)33/h3-8,19-20,29H,9-18,21H2,1-2H3,(H,35,39).
What are the key properties of 2-chloro-N-[6-[9-[(1,5-dimethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
2-chloro-N-[6-[9-[(1,5-dimethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 560.14 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[9-[(1,5-dimethylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 66701195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).