N-[[(1R,3S)-3-aminocyclohexyl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide

C23H30N2O4 — CID 171916421

IUPACN-[[(1R,3S)-3-aminocyclohexyl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
SMILESCc1c(OCC(=O)NC[C@@H]2CCC[C@H](N)C2)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C23H30N2O4/c1-14-20(28-13-21(26)25-12-15-5-4-6-16(24)11-15)10-9-18-17-7-2-3-8-19(17)23(27)29-22(14)18/h9-10,15-16H,2-8,11-13,24H2,1H3,(H,25,26)/t15-,16+/m1/s1
InChIKeyJHWNSSUUJKWISV-CVEARBPZSA-N
MW398.50 g/mol
LogP2.99
Rot. Bonds5

About N-[[(1R,3S)-3-aminocyclohexyl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide

N-[[(1R,3S)-3-aminocyclohexyl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide (PubChem CID 171916421) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is N-[[(1R,3S)-3-aminocyclohexyl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide.

Molecular Properties

Compound NameN-[[(1R,3S)-3-aminocyclohexyl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
PubChem CID171916421
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC NameN-[[(1R,3S)-3-aminocyclohexyl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
SMILESCc1c(OCC(=O)NC[C@@H]2CCC[C@H](N)C2)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C23H30N2O4/c1-14-20(28-13-21(26)25-12-15-5-4-6-16(24)11-15)10-9-18-17-7-2-3-8-19(17)23(27)29-22(14)18/h9-10,15-16H,2-8,11-13,24H2,1H3,(H,25,26)/t15-,16+/m1/s1
InChIKeyJHWNSSUUJKWISV-CVEARBPZSA-N
XLogP2.99
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.99
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

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 71753934
N-(4-hydroxycyclohexyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 171389031
N-(2-hydroxy-2-phenylethyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 4904438
3-(3,3-dimethyl-2-oxobutoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 843211
3-methyl-2-[[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]butanoic acid
CID 3818637
(2R)-2-[[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 6353187
2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(1-methylpyrazol-4-yl)acetamide
CID 171913466
N-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 171911212
2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide
CID 4972948
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]acetamide
CID 95214572
3-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methyl-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 1299986
N-(3-methoxyphenyl)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 1079178

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,3S)-3-aminocyclohexyl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide?
The IUPAC name of N-[[(1R,3S)-3-aminocyclohexyl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide (CID 171916421) is N-[[(1R,3S)-3-aminocyclohexyl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide.
What is the SMILES notation for N-[[(1R,3S)-3-aminocyclohexyl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide?
The canonical SMILES for N-[[(1R,3S)-3-aminocyclohexyl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide is Cc1c(OCC(=O)NC[C@@H]2CCC[C@H](N)C2)ccc2c3c(c(=O)oc12)CCCC3.
What is the InChIKey of N-[[(1R,3S)-3-aminocyclohexyl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide?
The InChIKey is JHWNSSUUJKWISV-CVEARBPZSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-14-20(28-13-21(26)25-12-15-5-4-6-16(24)11-15)10-9-18-17-7-2-3-8-19(17)23(27)29-22(14)18/h9-10,15-16H,2-8,11-13,24H2,1H3,(H,25,26)/t15-,16+/m1/s1.
What are the key properties of N-[[(1R,3S)-3-aminocyclohexyl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide?
N-[[(1R,3S)-3-aminocyclohexyl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide has a molecular weight of 398.50 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,3S)-3-aminocyclohexyl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide is sourced from PubChem (CID 171916421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).