(1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene

C19H19NO4 — CID 10663818

IUPAC(1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene
SMILESCOc1cc2c(cc1OC)[C@H]1CN[C@@H](C2)c2cc3c(cc21)OCO3
InChIInChI=1S/C19H19NO4/c1-21-16-4-10-3-15-13-7-19-18(23-9-24-19)6-12(13)14(8-20-15)11(10)5-17(16)22-2/h4-7,14-15,20H,3,8-9H2,1-2H3/t14-,15+/m1/s1
InChIKeyQPVUNAZVNLQLAA-CABCVRRESA-N
MW325.36 g/mol
LogP2.76
Rot. Bonds2

About (1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene

(1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene (PubChem CID 10663818) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is (1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene.

Molecular Properties

Compound Name(1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene
PubChem CID10663818
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name(1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene
SMILESCOc1cc2c(cc1OC)[C@H]1CN[C@@H](C2)c2cc3c(cc21)OCO3
InChIInChI=1S/C19H19NO4/c1-21-16-4-10-3-15-13-7-19-18(23-9-24-19)6-12(13)14(8-20-15)11(10)5-17(16)22-2/h4-7,14-15,20H,3,8-9H2,1-2H3/t14-,15+/m1/s1
InChIKeyQPVUNAZVNLQLAA-CABCVRRESA-N
XLogP2.76
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene with MolForge

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Related Compounds

(1R,12R)-15,16-dimethoxy-20,20-dimethyl-5,7-dioxa-20-azoniapentacyclo[10.6.2.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaene
CID 162807653
(11R)-14-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-15-ol
CID 102115627
14-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-15-ol
CID 10426459
5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaene
CID 19034001
16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene
CID 71110289
(5R,6R,7S)-5-(3,4-dimethoxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
CID 15559453
[(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate
CID 11122143
(1S,12S)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
CID 44575219
(1R,12R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
CID 3082467
(1R,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 97007341
(1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 97007339
(4S)-4-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 707554

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene?
The IUPAC name of (1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene (CID 10663818) is (1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene.
What is the SMILES notation for (1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene?
The canonical SMILES for (1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene is COc1cc2c(cc1OC)[C@H]1CN[C@@H](C2)c2cc3c(cc21)OCO3.
What is the InChIKey of (1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene?
The InChIKey is QPVUNAZVNLQLAA-CABCVRRESA-N. The full InChI is InChI=1S/C19H19NO4/c1-21-16-4-10-3-15-13-7-19-18(23-9-24-19)6-12(13)14(8-20-15)11(10)5-17(16)22-2/h4-7,14-15,20H,3,8-9H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene?
(1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene has a molecular weight of 325.36 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-14,15-dimethoxy-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaene is sourced from PubChem (CID 10663818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).