(1S,4S,13R,15S)-7-methoxy-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one

C21H22N2O4 — CID 102574965

IUPAC(1S,4S,13R,15S)-7-methoxy-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one
SMILESCOc1ccc2c(c1)[C@@H](N1CCCC1=O)CC1N2C(=O)[C@@H]2C[C@H]3C=C[C@@]12O3
InChIInChI=1S/C21H22N2O4/c1-26-12-4-5-16-14(9-12)17(22-8-2-3-19(22)24)11-18-21-7-6-13(27-21)10-15(21)20(25)23(16)18/h4-7,9,13,15,17-18H,2-3,8,10-11H2,1H3/t13-,15+,17+,18?,21+/m1/s1
InChIKeyYBBSRCKLMOGYNE-LYOMNIDSSA-N
MW366.42 g/mol
LogP2.19
Rot. Bonds2

About (1S,4S,13R,15S)-7-methoxy-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one

(1S,4S,13R,15S)-7-methoxy-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one (PubChem CID 102574965) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (1S,4S,13R,15S)-7-methoxy-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one.

Molecular Properties

Compound Name(1S,4S,13R,15S)-7-methoxy-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one
PubChem CID102574965
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(1S,4S,13R,15S)-7-methoxy-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one
SMILESCOc1ccc2c(c1)[C@@H](N1CCCC1=O)CC1N2C(=O)[C@@H]2C[C@H]3C=C[C@@]12O3
InChIInChI=1S/C21H22N2O4/c1-26-12-4-5-16-14(9-12)17(22-8-2-3-19(22)24)11-18-21-7-6-13(27-21)10-15(21)20(25)23(16)18/h4-7,9,13,15,17-18H,2-3,8,10-11H2,1H3/t13-,15+,17+,18?,21+/m1/s1
InChIKeyYBBSRCKLMOGYNE-LYOMNIDSSA-N
XLogP2.19
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,13R,15S)-7-methoxy-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,13R,15S)-7-methoxy-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one?
The IUPAC name of (1S,4S,13R,15S)-7-methoxy-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one (CID 102574965) is (1S,4S,13R,15S)-7-methoxy-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one.
What is the SMILES notation for (1S,4S,13R,15S)-7-methoxy-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one?
The canonical SMILES for (1S,4S,13R,15S)-7-methoxy-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one is COc1ccc2c(c1)[C@@H](N1CCCC1=O)CC1N2C(=O)[C@@H]2C[C@H]3C=C[C@@]12O3.
What is the InChIKey of (1S,4S,13R,15S)-7-methoxy-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one?
The InChIKey is YBBSRCKLMOGYNE-LYOMNIDSSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-26-12-4-5-16-14(9-12)17(22-8-2-3-19(22)24)11-18-21-7-6-13(27-21)10-15(21)20(25)23(16)18/h4-7,9,13,15,17-18H,2-3,8,10-11H2,1H3/t13-,15+,17+,18?,21+/m1/s1.
What are the key properties of (1S,4S,13R,15S)-7-methoxy-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one?
(1S,4S,13R,15S)-7-methoxy-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one has a molecular weight of 366.42 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,13R,15S)-7-methoxy-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-12-one is sourced from PubChem (CID 102574965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).