N-[(13aS,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-yl]-2,2-dimethylpropanamide

C28H34N2O4 — CID 57395709

IUPACN-[(13aS,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)[C@H](NC(=O)C(C)(C)C)[C@@H]1CCCN1C3
InChIInChI=1S/C28H34N2O4/c1-28(2,3)27(31)29-26-22-8-7-11-30(22)15-21-17-10-9-16(32-4)12-18(17)19-13-23(33-5)24(34-6)14-20(19)25(21)26/h9-10,12-14,22,26H,7-8,11,15H2,1-6H3,(H,29,31)/t22-,26+/m0/s1
InChIKeyCOZXUAWZBMHRDO-BKMJKUGQSA-N
MW462.59 g/mol
LogP5.20
Rot. Bonds4

About N-[(13aS,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-yl]-2,2-dimethylpropanamide

N-[(13aS,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-yl]-2,2-dimethylpropanamide (PubChem CID 57395709) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[(13aS,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(13aS,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-yl]-2,2-dimethylpropanamide
PubChem CID57395709
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC NameN-[(13aS,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)[C@H](NC(=O)C(C)(C)C)[C@@H]1CCCN1C3
InChIInChI=1S/C28H34N2O4/c1-28(2,3)27(31)29-26-22-8-7-11-30(22)15-21-17-10-9-16(32-4)12-18(17)19-13-23(33-5)24(34-6)14-20(19)25(21)26/h9-10,12-14,22,26H,7-8,11,15H2,1-6H3,(H,29,31)/t22-,26+/m0/s1
InChIKeyCOZXUAWZBMHRDO-BKMJKUGQSA-N
XLogP5.20
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(13aS,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(13aS,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-yl]-2,2-dimethylpropanamide (CID 57395709) is N-[(13aS,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(13aS,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(13aS,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-yl]-2,2-dimethylpropanamide is COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)[C@H](NC(=O)C(C)(C)C)[C@@H]1CCCN1C3.
What is the InChIKey of N-[(13aS,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-yl]-2,2-dimethylpropanamide?
The InChIKey is COZXUAWZBMHRDO-BKMJKUGQSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-28(2,3)27(31)29-26-22-8-7-11-30(22)15-21-17-10-9-16(32-4)12-18(17)19-13-23(33-5)24(34-6)14-20(19)25(21)26/h9-10,12-14,22,26H,7-8,11,15H2,1-6H3,(H,29,31)/t22-,26+/m0/s1.
What are the key properties of N-[(13aS,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-yl]-2,2-dimethylpropanamide?
N-[(13aS,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-yl]-2,2-dimethylpropanamide has a molecular weight of 462.59 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(13aS,14S)-2,3,6-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 57395709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).