N-[[(2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-yl)amino]methyl]benzamide

C32H35N3O5 — CID 123407114

IUPACN-[[(2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-yl)amino]methyl]benzamide
SMILESCOc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CC1(NCNC(=O)c2ccccc2)CCCN1C3
InChIInChI=1S/C32H35N3O5/c1-37-27-13-21-22-14-28(38-2)30(40-4)16-24(22)26-18-35-12-8-11-32(35,17-25(26)23(21)15-29(27)39-3)34-19-33-31(36)20-9-6-5-7-10-20/h5-7,9-10,13-16,34H,8,11-12,17-19H2,1-4H3,(H,33,36)
InChIKeyKXQWHCQMVTXYHX-UHFFFAOYSA-N
MW541.65 g/mol
LogP4.85
Rot. Bonds8

About N-[[(2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-yl)amino]methyl]benzamide

N-[[(2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-yl)amino]methyl]benzamide (PubChem CID 123407114) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[[(2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[[(2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-yl)amino]methyl]benzamide
PubChem CID123407114
Molecular FormulaC32H35N3O5
Molecular Weight541.65 g/mol
Exact Mass541.26
IUPAC NameN-[[(2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-yl)amino]methyl]benzamide
SMILESCOc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CC1(NCNC(=O)c2ccccc2)CCCN1C3
InChIInChI=1S/C32H35N3O5/c1-37-27-13-21-22-14-28(38-2)30(40-4)16-24(22)26-18-35-12-8-11-32(35,17-25(26)23(21)15-29(27)39-3)34-19-33-31(36)20-9-6-5-7-10-20/h5-7,9-10,13-16,34H,8,11-12,17-19H2,1-4H3,(H,33,36)
InChIKeyKXQWHCQMVTXYHX-UHFFFAOYSA-N
XLogP4.85
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[(2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-yl)amino]methyl]benzamide?
The IUPAC name of N-[[(2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-yl)amino]methyl]benzamide (CID 123407114) is N-[[(2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-yl)amino]methyl]benzamide.
What is the SMILES notation for N-[[(2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-yl)amino]methyl]benzamide?
The canonical SMILES for N-[[(2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-yl)amino]methyl]benzamide is COc1cc2c3c(c4cc(OC)c(OC)cc4c2cc1OC)CC1(NCNC(=O)c2ccccc2)CCCN1C3.
What is the InChIKey of N-[[(2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-yl)amino]methyl]benzamide?
The InChIKey is KXQWHCQMVTXYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-37-27-13-21-22-14-28(38-2)30(40-4)16-24(22)26-18-35-12-8-11-32(35,17-25(26)23(21)15-29(27)39-3)34-19-33-31(36)20-9-6-5-7-10-20/h5-7,9-10,13-16,34H,8,11-12,17-19H2,1-4H3,(H,33,36).
What are the key properties of N-[[(2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-yl)amino]methyl]benzamide?
N-[[(2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-yl)amino]methyl]benzamide has a molecular weight of 541.65 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2,3,6,7-tetramethoxy-11,12,13,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-13a-yl)amino]methyl]benzamide is sourced from PubChem (CID 123407114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).