ethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate

C24H29NO5 — CID 54685525

IUPACethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIInChI=1S/C24H29NO5/c1-2-29-24(28)25-17-9-7-8-16(14-17)20(15-12-13-15)21-22(26)18-10-5-3-4-6-11-19(18)30-23(21)27/h7-9,14-15,20,26H,2-6,10-13H2,1H3,(H,25,28)
InChIKeyZXPBHQSVIXWUQN-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.11
Rot. Bonds5

About ethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate

ethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate (PubChem CID 54685525) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is ethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate
PubChem CID54685525
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Nameethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIInChI=1S/C24H29NO5/c1-2-29-24(28)25-17-9-7-8-16(14-17)20(15-12-13-15)21-22(26)18-10-5-3-4-6-11-19(18)30-23(21)27/h7-9,14-15,20,26H,2-6,10-13H2,1H3,(H,25,28)
InChIKeyZXPBHQSVIXWUQN-UHFFFAOYSA-N
XLogP5.11
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate with MolForge

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Related Compounds

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzamide
CID 54691027
N-[3-[Cyclopropyl(4-hydroxy-5,6,7,8,9,10-hexahydro-2-oxo-2H-cycloocta[b]pyran-3-yl)methyl]phenyl]-4-fluorobenzamide
CID 54691028
N-[3-[Cyclopropyl(4-hydroxy-5,6,7,8,9,10-hexahydro-2-oxo-2H-cycloocta[b]pyran-3-yl)methyl]phenyl]-N'-ethylurea
CID 54691154
N-[3-[Cyclopropyl(4-hydroxy-5,6,7,8,9,10-hexahydro-2-oxo-2H-cycloocta[b]pyran-3-yl)methyl]phenyl]-N'-phenylurea
CID 54691155
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]butanamide
CID 54691157
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenyl-acetamide
CID 54691158
(E)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-3-phenyl-prop-2-enamide
CID 54691159
tert-butyl N-[3-[3-[[6-(1-benzylpropyl)-4-hydroxy-2-oxo-pyran-3-yl]-cyclopropyl-methyl]anilino]-3-oxo-propyl]carbamate
CID 54719873
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methanesulfonamide
CID 54719999
(3-{3-[Cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]pyran-3-yl)-methyl]-phenylcarbamoyl}-propyl)-carbamic acid tert-butyl ester
CID 54685790
({3-[Cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]pyran-3-yl)-methyl]-phenylcarbamoyl}-methyl)-carbamic acid tert-butyl ester
CID 54691160
tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-3-oxo-propyl]carbamate
CID 54691161

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate (CID 54685525) is ethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1.
What is the InChIKey of ethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate?
The InChIKey is ZXPBHQSVIXWUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5/c1-2-29-24(28)25-17-9-7-8-16(14-17)20(15-12-13-15)21-22(26)18-10-5-3-4-6-11-19(18)30-23(21)27/h7-9,14-15,20,26H,2-6,10-13H2,1H3,(H,25,28).
What are the key properties of ethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate?
ethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate has a molecular weight of 411.50 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 54685525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).