N-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-2-hydroxybenzamide

C23H25NO5 — CID 71458855

IUPACN-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-2-hydroxybenzamide
SMILESCc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNC(=O)c3ccccc3O)C[C@@H]1O2
InChIInChI=1S/C23H25NO5/c1-13(12-24-22(26)17-5-3-4-6-19(17)25)15-7-8-16-10-18-21(29-20(16)11-15)9-14(2)28-23(18)27/h3-6,9-10,13,15,20,25H,7-8,11-12H2,1-2H3,(H,24,26)/t13?,15-,20-/m0/s1
InChIKeyCVNNHQBVUCNFJH-JQHMPQBSSA-N
MW395.46 g/mol
LogP3.66
Rot. Bonds4

About N-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-2-hydroxybenzamide

N-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-2-hydroxybenzamide (PubChem CID 71458855) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-2-hydroxybenzamide
PubChem CID71458855
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC NameN-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-2-hydroxybenzamide
SMILESCc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNC(=O)c3ccccc3O)C[C@@H]1O2
InChIInChI=1S/C23H25NO5/c1-13(12-24-22(26)17-5-3-4-6-19(17)25)15-7-8-16-10-18-21(29-20(16)11-15)9-14(2)28-23(18)27/h3-6,9-10,13,15,20,25H,7-8,11-12H2,1-2H3,(H,24,26)/t13?,15-,20-/m0/s1
InChIKeyCVNNHQBVUCNFJH-JQHMPQBSSA-N
XLogP3.66
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-2-hydroxybenzamide with MolForge

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Related Compounds

Salcaprozic Acid
CID 158789
2-[4-Methoxy-3-(4-phenoxy-benzylcarbamoyl)-benzyl]-butyric acid
CID 9845736
Propyl-carbamic acid 4-[(2-methoxy-benzoylamino)-methyl]-4-phenyl-cyclohexyl ester
CID 10113124
Allyl-carbamic acid 4-[(2-methoxy-benzoylamino)-methyl]-4-phenyl-cyclohexyl ester
CID 10137057
Allyl-carbamic acid 4-[(5-fluoro-2-hydroxy-benzoylamino)-methyl]-4-phenyl-cyclohexyl ester
CID 10137280
Methyl-carbamic acid 4-[(2-methoxy-benzoylamino)-methyl]-4-phenyl-cyclohexyl ester
CID 10178880
(3-Methoxy-propyl)-carbamic acid 4-[(2-methoxy-benzoylamino)-methyl]-4-phenyl-cyclohexyl ester
CID 18009456
Butyl-carbamic acid 4-[(2-methoxy-benzoylamino)-methyl]-4-phenyl-cyclohexyl ester
CID 18009461
(2-Hydroxy-ethyl)-carbamic acid 4-[(2-methoxy-benzoylamino)-methyl]-4-phenyl-cyclohexyl ester
CID 18009465
Carbonic acid allyl ester 4-[(2-methoxy-benzoylamino)-methyl]-4-phenyl-cyclohexyl ester
CID 18009473
Carbamic acid 4-[(2-methoxy-benzoylamino)-methyl]-4-phenyl-cyclohexyl ester
CID 18009528
2-Methoxy-N-(7-oxo-4-phenyl-oxepan-4-ylmethyl)-benzamide
CID 44270881

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-2-hydroxybenzamide?
The IUPAC name of N-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-2-hydroxybenzamide (CID 71458855) is N-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-2-hydroxybenzamide?
The canonical SMILES for N-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-2-hydroxybenzamide is Cc1cc2c(c(=O)o1)C=C1CC[C@H](C(C)CNC(=O)c3ccccc3O)C[C@@H]1O2.
What is the InChIKey of N-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-2-hydroxybenzamide?
The InChIKey is CVNNHQBVUCNFJH-JQHMPQBSSA-N. The full InChI is InChI=1S/C23H25NO5/c1-13(12-24-22(26)17-5-3-4-6-19(17)25)15-7-8-16-10-18-21(29-20(16)11-15)9-14(2)28-23(18)27/h3-6,9-10,13,15,20,25H,7-8,11-12H2,1-2H3,(H,24,26)/t13?,15-,20-/m0/s1.
What are the key properties of N-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-2-hydroxybenzamide?
N-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-2-hydroxybenzamide has a molecular weight of 395.46 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5aS,7S)-3-methyl-1-oxo-6,7,8,9-tetrahydro-5aH-pyrano[4,3-b]chromen-7-yl]propyl]-2-hydroxybenzamide is sourced from PubChem (CID 71458855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).