(8bS,14aS)-2,3,6,7-tetramethoxy-9,11,12,13,14,14a-hexahydro-8bH-phenanthro[9,10-b]quinolizine

C25H29NO4 — CID 159268670

IUPAC(8bS,14aS)-2,3,6,7-tetramethoxy-9,11,12,13,14,14a-hexahydro-8bH-phenanthro[9,10-b]quinolizine
SMILESCOc1cc2c(cc1OC)-c1cc(OC)c(OC)cc1[C@H]1CN3CCCC[C@H]3C=C21
InChIInChI=1S/C25H29NO4/c1-27-22-10-17-16-9-15-7-5-6-8-26(15)14-21(16)20-13-25(30-4)24(29-3)12-19(20)18(17)11-23(22)28-2/h9-13,15,21H,5-8,14H2,1-4H3/t15-,21-/m0/s1
InChIKeyKXKULRKSUHFWLX-BTYIYWSLSA-N
MW407.51 g/mol
LogP4.74
Rot. Bonds4

About (8bS,14aS)-2,3,6,7-tetramethoxy-9,11,12,13,14,14a-hexahydro-8bH-phenanthro[9,10-b]quinolizine

(8bS,14aS)-2,3,6,7-tetramethoxy-9,11,12,13,14,14a-hexahydro-8bH-phenanthro[9,10-b]quinolizine (PubChem CID 159268670) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is (8bS,14aS)-2,3,6,7-tetramethoxy-9,11,12,13,14,14a-hexahydro-8bH-phenanthro[9,10-b]quinolizine.

Molecular Properties

Compound Name(8bS,14aS)-2,3,6,7-tetramethoxy-9,11,12,13,14,14a-hexahydro-8bH-phenanthro[9,10-b]quinolizine
PubChem CID159268670
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name(8bS,14aS)-2,3,6,7-tetramethoxy-9,11,12,13,14,14a-hexahydro-8bH-phenanthro[9,10-b]quinolizine
SMILESCOc1cc2c(cc1OC)-c1cc(OC)c(OC)cc1[C@H]1CN3CCCC[C@H]3C=C21
InChIInChI=1S/C25H29NO4/c1-27-22-10-17-16-9-15-7-5-6-8-26(15)14-21(16)20-13-25(30-4)24(29-3)12-19(20)18(17)11-23(22)28-2/h9-13,15,21H,5-8,14H2,1-4H3/t15-,21-/m0/s1
InChIKeyKXKULRKSUHFWLX-BTYIYWSLSA-N
XLogP4.74
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (8bS,14aS)-2,3,6,7-tetramethoxy-9,11,12,13,14,14a-hexahydro-8bH-phenanthro[9,10-b]quinolizine?
The IUPAC name of (8bS,14aS)-2,3,6,7-tetramethoxy-9,11,12,13,14,14a-hexahydro-8bH-phenanthro[9,10-b]quinolizine (CID 159268670) is (8bS,14aS)-2,3,6,7-tetramethoxy-9,11,12,13,14,14a-hexahydro-8bH-phenanthro[9,10-b]quinolizine.
What is the SMILES notation for (8bS,14aS)-2,3,6,7-tetramethoxy-9,11,12,13,14,14a-hexahydro-8bH-phenanthro[9,10-b]quinolizine?
The canonical SMILES for (8bS,14aS)-2,3,6,7-tetramethoxy-9,11,12,13,14,14a-hexahydro-8bH-phenanthro[9,10-b]quinolizine is COc1cc2c(cc1OC)-c1cc(OC)c(OC)cc1[C@H]1CN3CCCC[C@H]3C=C21.
What is the InChIKey of (8bS,14aS)-2,3,6,7-tetramethoxy-9,11,12,13,14,14a-hexahydro-8bH-phenanthro[9,10-b]quinolizine?
The InChIKey is KXKULRKSUHFWLX-BTYIYWSLSA-N. The full InChI is InChI=1S/C25H29NO4/c1-27-22-10-17-16-9-15-7-5-6-8-26(15)14-21(16)20-13-25(30-4)24(29-3)12-19(20)18(17)11-23(22)28-2/h9-13,15,21H,5-8,14H2,1-4H3/t15-,21-/m0/s1.
What are the key properties of (8bS,14aS)-2,3,6,7-tetramethoxy-9,11,12,13,14,14a-hexahydro-8bH-phenanthro[9,10-b]quinolizine?
(8bS,14aS)-2,3,6,7-tetramethoxy-9,11,12,13,14,14a-hexahydro-8bH-phenanthro[9,10-b]quinolizine has a molecular weight of 407.51 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8bS,14aS)-2,3,6,7-tetramethoxy-9,11,12,13,14,14a-hexahydro-8bH-phenanthro[9,10-b]quinolizine is sourced from PubChem (CID 159268670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).