(3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide

C29H36ClN5O3 — CID 166611611

IUPAC(3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
SMILESCC1(C)CC[C@@H](C[C@@H](C#N)NC(=O)[C@H]2CC3(CCCCC3)CN2C(=O)c2cc3cccc(Cl)c3[nH]2)C(=O)N1
InChIInChI=1S/C29H36ClN5O3/c1-28(2)12-9-19(25(36)34-28)13-20(16-31)32-26(37)23-15-29(10-4-3-5-11-29)17-35(23)27(38)22-14-18-7-6-8-21(30)24(18)33-22/h6-8,14,19-20,23,33H,3-5,9-13,15,17H2,1-2H3,(H,32,37)(H,34,36)/t19-,20-,23+/m0/s1
InChIKeyXIOCZIOYZOGPDG-SXWKCWPCSA-N
MW538.09 g/mol
LogP4.69
Rot. Bonds5

About (3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide

(3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 166611611) has the molecular formula C29H36ClN5O3 and a molecular weight of 538.09 g/mol. Its IUPAC name is (3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
PubChem CID166611611
Molecular FormulaC29H36ClN5O3
Molecular Weight538.09 g/mol
Exact Mass537.25
IUPAC Name(3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide
SMILESCC1(C)CC[C@@H](C[C@@H](C#N)NC(=O)[C@H]2CC3(CCCCC3)CN2C(=O)c2cc3cccc(Cl)c3[nH]2)C(=O)N1
InChIInChI=1S/C29H36ClN5O3/c1-28(2)12-9-19(25(36)34-28)13-20(16-31)32-26(37)23-15-29(10-4-3-5-11-29)17-35(23)27(38)22-14-18-7-6-8-21(30)24(18)33-22/h6-8,14,19-20,23,33H,3-5,9-13,15,17H2,1-2H3,(H,32,37)(H,34,36)/t19-,20-,23+/m0/s1
InChIKeyXIOCZIOYZOGPDG-SXWKCWPCSA-N
XLogP4.69
TPSA118.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.09
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide (CID 166611611) is (3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide is CC1(C)CC[C@@H](C[C@@H](C#N)NC(=O)[C@H]2CC3(CCCCC3)CN2C(=O)c2cc3cccc(Cl)c3[nH]2)C(=O)N1.
What is the InChIKey of (3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is XIOCZIOYZOGPDG-SXWKCWPCSA-N. The full InChI is InChI=1S/C29H36ClN5O3/c1-28(2)12-9-19(25(36)34-28)13-20(16-31)32-26(37)23-15-29(10-4-3-5-11-29)17-35(23)27(38)22-14-18-7-6-8-21(30)24(18)33-22/h6-8,14,19-20,23,33H,3-5,9-13,15,17H2,1-2H3,(H,32,37)(H,34,36)/t19-,20-,23+/m0/s1.
What are the key properties of (3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide?
(3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 538.09 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(7-chloro-1H-indole-2-carbonyl)-N-[(1S)-1-cyano-2-[(3S)-6,6-dimethyl-2-oxopiperidin-3-yl]ethyl]-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 166611611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).