2-(dimethylamino)-N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]butanamide

C28H37N3O4 — CID 69458183

IUPAC2-(dimethylamino)-N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]butanamide
SMILESCCOc1cc2c(cc1OC)C(c1cccc(NC(=O)C(CC)N(C)C)c1)=NC1CCC(O)CC21
InChIInChI=1S/C28H37N3O4/c1-6-24(31(3)4)28(33)29-18-10-8-9-17(13-18)27-22-16-25(34-5)26(35-7-2)15-20(22)21-14-19(32)11-12-23(21)30-27/h8-10,13,15-16,19,21,23-24,32H,6-7,11-12,14H2,1-5H3,(H,29,33)
InChIKeyHYVWIZBUHDYWGY-UHFFFAOYSA-N
MW479.62 g/mol
LogP4.22
Rot. Bonds8

About 2-(dimethylamino)-N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]butanamide

2-(dimethylamino)-N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]butanamide (PubChem CID 69458183) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]butanamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]butanamide
PubChem CID69458183
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name2-(dimethylamino)-N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]butanamide
SMILESCCOc1cc2c(cc1OC)C(c1cccc(NC(=O)C(CC)N(C)C)c1)=NC1CCC(O)CC21
InChIInChI=1S/C28H37N3O4/c1-6-24(31(3)4)28(33)29-18-10-8-9-17(13-18)27-22-16-25(34-5)26(35-7-2)15-20(22)21-14-19(32)11-12-23(21)30-27/h8-10,13,15-16,19,21,23-24,32H,6-7,11-12,14H2,1-5H3,(H,29,33)
InChIKeyHYVWIZBUHDYWGY-UHFFFAOYSA-N
XLogP4.22
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]butanamide?
The IUPAC name of 2-(dimethylamino)-N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]butanamide (CID 69458183) is 2-(dimethylamino)-N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]butanamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]butanamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]butanamide is CCOc1cc2c(cc1OC)C(c1cccc(NC(=O)C(CC)N(C)C)c1)=NC1CCC(O)CC21.
What is the InChIKey of 2-(dimethylamino)-N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]butanamide?
The InChIKey is HYVWIZBUHDYWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-6-24(31(3)4)28(33)29-18-10-8-9-17(13-18)27-22-16-25(34-5)26(35-7-2)15-20(22)21-14-19(32)11-12-23(21)30-27/h8-10,13,15-16,19,21,23-24,32H,6-7,11-12,14H2,1-5H3,(H,29,33).
What are the key properties of 2-(dimethylamino)-N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]butanamide?
2-(dimethylamino)-N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]butanamide has a molecular weight of 479.62 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-(9-ethoxy-2-hydroxy-8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)phenyl]butanamide is sourced from PubChem (CID 69458183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).