2,3,7-trimethoxy-11,12,13,14,14a,15-hexahydrophenanthro[9,10-b]quinolizin-9-one

C24H25NO4 — CID 59452502

IUPAC2,3,7-trimethoxy-11,12,13,14,14a,15-hexahydrophenanthro[9,10-b]quinolizin-9-one
SMILESCOc1ccc2c(c1)c1c(c3cc(OC)c(OC)cc32)CC2CCCCN2C1=O
InChIInChI=1S/C24H25NO4/c1-27-15-7-8-16-17-12-21(28-2)22(29-3)13-18(17)19-10-14-6-4-5-9-25(14)24(26)23(19)20(16)11-15/h7-8,11-14H,4-6,9-10H2,1-3H3
InChIKeyTYXLMENTCLRDDC-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.57
Rot. Bonds3

About 2,3,7-trimethoxy-11,12,13,14,14a,15-hexahydrophenanthro[9,10-b]quinolizin-9-one

2,3,7-trimethoxy-11,12,13,14,14a,15-hexahydrophenanthro[9,10-b]quinolizin-9-one (PubChem CID 59452502) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2,3,7-trimethoxy-11,12,13,14,14a,15-hexahydrophenanthro[9,10-b]quinolizin-9-one.

Molecular Properties

Compound Name2,3,7-trimethoxy-11,12,13,14,14a,15-hexahydrophenanthro[9,10-b]quinolizin-9-one
PubChem CID59452502
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name2,3,7-trimethoxy-11,12,13,14,14a,15-hexahydrophenanthro[9,10-b]quinolizin-9-one
SMILESCOc1ccc2c(c1)c1c(c3cc(OC)c(OC)cc32)CC2CCCCN2C1=O
InChIInChI=1S/C24H25NO4/c1-27-15-7-8-16-17-12-21(28-2)22(29-3)13-18(17)19-10-14-6-4-5-9-25(14)24(26)23(19)20(16)11-15/h7-8,11-14H,4-6,9-10H2,1-3H3
InChIKeyTYXLMENTCLRDDC-UHFFFAOYSA-N
XLogP4.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(13aR)-2,3,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266018
(20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one
CID 46188458
3,6-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-7-ol
CID 78090584
(13aS)-2,3,6,12-tetramethoxy-13a,14-dihydro-9H-phenanthro[9,10-f]indolizin-11-one
CID 88957558
[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate
CID 162665781
2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine
CID 72720517
(14aR)-2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-ol
CID 118721768
(21S)-4,5,10-trimethoxy-18-phenyl-16,18-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(14),2,4,6,8(13),9,11-heptaene
CID 53386926
(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266022
(13aR)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266023
(13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
CID 72709742
(13aS,14S)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
CID 46908714

Frequently Asked Questions

What is the IUPAC name of 2,3,7-trimethoxy-11,12,13,14,14a,15-hexahydrophenanthro[9,10-b]quinolizin-9-one?
The IUPAC name of 2,3,7-trimethoxy-11,12,13,14,14a,15-hexahydrophenanthro[9,10-b]quinolizin-9-one (CID 59452502) is 2,3,7-trimethoxy-11,12,13,14,14a,15-hexahydrophenanthro[9,10-b]quinolizin-9-one.
What is the SMILES notation for 2,3,7-trimethoxy-11,12,13,14,14a,15-hexahydrophenanthro[9,10-b]quinolizin-9-one?
The canonical SMILES for 2,3,7-trimethoxy-11,12,13,14,14a,15-hexahydrophenanthro[9,10-b]quinolizin-9-one is COc1ccc2c(c1)c1c(c3cc(OC)c(OC)cc32)CC2CCCCN2C1=O.
What is the InChIKey of 2,3,7-trimethoxy-11,12,13,14,14a,15-hexahydrophenanthro[9,10-b]quinolizin-9-one?
The InChIKey is TYXLMENTCLRDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-27-15-7-8-16-17-12-21(28-2)22(29-3)13-18(17)19-10-14-6-4-5-9-25(14)24(26)23(19)20(16)11-15/h7-8,11-14H,4-6,9-10H2,1-3H3.
What are the key properties of 2,3,7-trimethoxy-11,12,13,14,14a,15-hexahydrophenanthro[9,10-b]quinolizin-9-one?
2,3,7-trimethoxy-11,12,13,14,14a,15-hexahydrophenanthro[9,10-b]quinolizin-9-one has a molecular weight of 391.47 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7-trimethoxy-11,12,13,14,14a,15-hexahydrophenanthro[9,10-b]quinolizin-9-one is sourced from PubChem (CID 59452502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).