(2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide

C25H34N2O4 — CID 95794972

IUPAC(2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
SMILESCc1ccc2c(c1)C(=O)C[C@]1(CCC(=O)N([C@@H](C)C(=O)NC3CCC(C)CC3)CC1)O2
InChIInChI=1S/C25H34N2O4/c1-16-4-7-19(8-5-16)26-24(30)18(3)27-13-12-25(11-10-23(27)29)15-21(28)20-14-17(2)6-9-22(20)31-25/h6,9,14,16,18-19H,4-5,7-8,10-13,15H2,1-3H3,(H,26,30)/t16?,18-,19?,25+/m0/s1
InChIKeyWZSFLVCHJWDJJY-OUVWLGDXSA-N
MW426.56 g/mol
LogP3.79
Rot. Bonds3

About (2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide

(2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide (PubChem CID 95794972) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is (2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
PubChem CID95794972
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name(2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
SMILESCc1ccc2c(c1)C(=O)C[C@]1(CCC(=O)N([C@@H](C)C(=O)NC3CCC(C)CC3)CC1)O2
InChIInChI=1S/C25H34N2O4/c1-16-4-7-19(8-5-16)26-24(30)18(3)27-13-12-25(11-10-23(27)29)15-21(28)20-14-17(2)6-9-22(20)31-25/h6,9,14,16,18-19H,4-5,7-8,10-13,15H2,1-3H3,(H,26,30)/t16?,18-,19?,25+/m0/s1
InChIKeyWZSFLVCHJWDJJY-OUVWLGDXSA-N
XLogP3.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 95794974
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 95794999
N-(1,1-dioxothiolan-3-yl)-2-(6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)propanamide
CID 110213165
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 124827507
2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide
CID 110213146
2-(6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 110213157
(2S)-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 95794953
2-(6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 110213149
1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione
CID 110213147
2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-propan-2-ylpropanamide
CID 110213097
(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide
CID 95794519
2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide
CID 110213089

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide?
The IUPAC name of (2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide (CID 95794972) is (2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide?
The canonical SMILES for (2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide is Cc1ccc2c(c1)C(=O)C[C@]1(CCC(=O)N([C@@H](C)C(=O)NC3CCC(C)CC3)CC1)O2.
What is the InChIKey of (2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide?
The InChIKey is WZSFLVCHJWDJJY-OUVWLGDXSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-16-4-7-19(8-5-16)26-24(30)18(3)27-13-12-25(11-10-23(27)29)15-21(28)20-14-17(2)6-9-22(20)31-25/h6,9,14,16,18-19H,4-5,7-8,10-13,15H2,1-3H3,(H,26,30)/t16?,18-,19?,25+/m0/s1.
What are the key properties of (2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide?
(2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide has a molecular weight of 426.56 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methylcyclohexyl)-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide is sourced from PubChem (CID 95794972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).