2-chloro-N-[(1R)-4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide

C31H33ClN4O2 — CID 59505284

IUPAC2-chloro-N-[(1R)-4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESO=C(N[C@@H]1CCc2c(C(=O)N3CCC4(CC3)CCN(c3ccncc3)CC4)cccc21)c1ccccc1Cl
InChIInChI=1S/C31H33ClN4O2/c32-27-7-2-1-4-26(27)29(37)34-28-9-8-23-24(28)5-3-6-25(23)30(38)36-20-14-31(15-21-36)12-18-35(19-13-31)22-10-16-33-17-11-22/h1-7,10-11,16-17,28H,8-9,12-15,18-21H2,(H,34,37)/t28-/m1/s1
InChIKeyAAKRMMPTHDNATC-MUUNZHRXSA-N
MW529.08 g/mol
LogP5.68
Rot. Bonds4

About 2-chloro-N-[(1R)-4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide

2-chloro-N-[(1R)-4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 59505284) has the molecular formula C31H33ClN4O2 and a molecular weight of 529.08 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
PubChem CID59505284
Molecular FormulaC31H33ClN4O2
Molecular Weight529.08 g/mol
Exact Mass528.23
IUPAC Name2-chloro-N-[(1R)-4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESO=C(N[C@@H]1CCc2c(C(=O)N3CCC4(CC3)CCN(c3ccncc3)CC4)cccc21)c1ccccc1Cl
InChIInChI=1S/C31H33ClN4O2/c32-27-7-2-1-4-26(27)29(37)34-28-9-8-23-24(28)5-3-6-25(23)30(38)36-20-14-31(15-21-36)12-18-35(19-13-31)22-10-16-33-17-11-22/h1-7,10-11,16-17,28H,8-9,12-15,18-21H2,(H,34,37)/t28-/m1/s1
InChIKeyAAKRMMPTHDNATC-MUUNZHRXSA-N
XLogP5.68
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.08
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(1R)-4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzenesulfonamide
CID 59505724
2-chloro-N-[(1S)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 46936088
2-chloro-N-[(1R)-6-(7-pyridin-4-yl-2,7-diazaspiro[3.5]nonane-2-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 59505289
2-chloro-N-[(1R)-7-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 46936041
2-fluoro-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 66701032
[(1S)-1-(8-chloro-2,4-dihydro-1,3-benzoxazin-3-yl)-2,3-dihydro-1H-inden-4-yl]-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methanone
CID 70846854
2-chloro-N-[(4R)-6-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]benzamide
CID 59505484
2,6-dichloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]benzamide
CID 66700830
2,6-difluoro-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 66700687
2-chloro-N-[3-[9-(4-fluorophenyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide
CID 67546311
N-[6-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)-2,3-dihydro-1H-inden-1-yl]pyridine-2-carboxamide
CID 67547562
2-chloro-N-[3-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzamide
CID 67547177

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide?
The IUPAC name of 2-chloro-N-[(1R)-4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide (CID 59505284) is 2-chloro-N-[(1R)-4-(9-pyridin-4-yl-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-[(1R)-4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(1R)-4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide is O=C(N[C@@H]1CCc2c(C(=O)N3CCC4(CC3)CCN(c3ccncc3)CC4)cccc21)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(1R)-4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide?
The InChIKey is AAKRMMPTHDNATC-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H33ClN4O2/c32-27-7-2-1-4-26(27)29(37)34-28-9-8-23-24(28)5-3-6-25(23)30(38)36-20-14-31(15-21-36)12-18-35(19-13-31)22-10-16-33-17-11-22/h1-7,10-11,16-17,28H,8-9,12-15,18-21H2,(H,34,37)/t28-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide?
2-chloro-N-[(1R)-4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 529.08 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-4-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 59505284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).