N-(1-hydroxy-3-phenylpropan-2-yl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide

C26H29NO5 — CID 73257002

IUPACN-(1-hydroxy-3-phenylpropan-2-yl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide
SMILESCc1c(CC(=O)NC(CO)Cc2ccccc2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3
InChIInChI=1S/C26H29NO5/c1-16-20-12-18-9-10-26(2,3)32-22(18)14-23(20)31-25(30)21(16)13-24(29)27-19(15-28)11-17-7-5-4-6-8-17/h4-8,12,14,19,28H,9-11,13,15H2,1-3H3,(H,27,29)
InChIKeyAQEMPSBVBWLVFW-UHFFFAOYSA-N
MW435.52 g/mol
LogP3.47
Rot. Bonds6

About N-(1-hydroxy-3-phenylpropan-2-yl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide

N-(1-hydroxy-3-phenylpropan-2-yl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide (PubChem CID 73257002) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-(1-hydroxy-3-phenylpropan-2-yl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-phenylpropan-2-yl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide
PubChem CID73257002
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC NameN-(1-hydroxy-3-phenylpropan-2-yl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide
SMILESCc1c(CC(=O)NC(CO)Cc2ccccc2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3
InChIInChI=1S/C26H29NO5/c1-16-20-12-18-9-10-26(2,3)32-22(18)14-23(20)31-25(30)21(16)13-24(29)27-19(15-28)11-17-7-5-4-6-8-17/h4-8,12,14,19,28H,9-11,13,15H2,1-3H3,(H,27,29)
InChIKeyAQEMPSBVBWLVFW-UHFFFAOYSA-N
XLogP3.47
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-2-phenyl-2-[[2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetyl]amino]acetyl]amino]butanoic acid
CID 40816680
N-(3,4-dimethoxyphenyl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide
CID 4869209
N-(2-morpholin-4-ylethyl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide
CID 4869685
N-[3-(furan-2-yl)propyl]-N-methyl-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide
CID 8016596
2-[[2-(2,2-dimethyl-3,4-dihydrochromen-6-yl)acetyl]amino]-3-phenylpropanoic acid
CID 118985810
5-hydroxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,14,20-heptaen-11-one
CID 5318636
3-(4-chlorophenyl)-2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 5122056
3-(4-chlorophenyl)-2-[[2-(2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 3799317
1-(2,2-dimethyl-7-octyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-6-yl)propyl acetate
CID 134912097
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(2-methylphenyl)acetamide
CID 102673740
3-(4-chlorophenyl)-2-[[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 3790110
(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 5417121

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-phenylpropan-2-yl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide?
The IUPAC name of N-(1-hydroxy-3-phenylpropan-2-yl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide (CID 73257002) is N-(1-hydroxy-3-phenylpropan-2-yl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide.
What is the SMILES notation for N-(1-hydroxy-3-phenylpropan-2-yl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide?
The canonical SMILES for N-(1-hydroxy-3-phenylpropan-2-yl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide is Cc1c(CC(=O)NC(CO)Cc2ccccc2)c(=O)oc2cc3c(cc12)CCC(C)(C)O3.
What is the InChIKey of N-(1-hydroxy-3-phenylpropan-2-yl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide?
The InChIKey is AQEMPSBVBWLVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5/c1-16-20-12-18-9-10-26(2,3)32-22(18)14-23(20)31-25(30)21(16)13-24(29)27-19(15-28)11-17-7-5-4-6-8-17/h4-8,12,14,19,28H,9-11,13,15H2,1-3H3,(H,27,29).
What are the key properties of N-(1-hydroxy-3-phenylpropan-2-yl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide?
N-(1-hydroxy-3-phenylpropan-2-yl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide has a molecular weight of 435.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3-phenylpropan-2-yl)-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide is sourced from PubChem (CID 73257002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).