(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide

C22H22N2O4 — CID 7596370

IUPAC(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide
SMILESC[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCc1ccccn1
InChIInChI=1S/C22H22N2O4/c1-14(21(25)24-13-15-6-4-5-11-23-15)27-16-9-10-18-17-7-2-3-8-19(17)22(26)28-20(18)12-16/h4-6,9-12,14H,2-3,7-8,13H2,1H3,(H,24,25)/t14-/m0/s1
InChIKeyTWYJMTXIELGUSN-AWEZNQCLSA-N
MW378.43 g/mol
LogP3.15
Rot. Bonds5

About (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide

(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 7596370) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide
PubChem CID7596370
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide
SMILESC[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCc1ccccn1
InChIInChI=1S/C22H22N2O4/c1-14(21(25)24-13-15-6-4-5-11-23-15)27-16-9-10-18-17-7-2-3-8-19(17)22(26)28-20(18)12-16/h4-6,9-12,14H,2-3,7-8,13H2,1H3,(H,24,25)/t14-/m0/s1
InChIKeyTWYJMTXIELGUSN-AWEZNQCLSA-N
XLogP3.15
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide
CID 7582319
2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)propanamide
CID 4974634
(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxy-N-(pyridin-2-ylmethyl)propanamide
CID 7070060
(2R)-2-(2-oxo-4-propylchromen-7-yl)oxy-N-(pyridin-2-ylmethyl)propanamide
CID 7596376
3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid
CID 3798614
N-[3-(dimethylamino)propyl]-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 4904178
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862
2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy-N-(pyridin-2-ylmethyl)propanamide
CID 4967046
N-(2-methyltriazol-4-yl)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanamide
CID 171386502
(2R)-2-(6-oxobenzo[c]chromen-3-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7583822
(2S)-2-(6-oxobenzo[c]chromen-3-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7583820
(2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate
CID 6569031

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide (CID 7596370) is (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide is C[C@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCc1ccccn1.
What is the InChIKey of (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is TWYJMTXIELGUSN-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14(21(25)24-13-15-6-4-5-11-23-15)27-16-9-10-18-17-7-2-3-8-19(17)22(26)28-20(18)12-16/h4-6,9-12,14H,2-3,7-8,13H2,1H3,(H,24,25)/t14-/m0/s1.
What are the key properties of (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide?
(2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 378.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 7596370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).