6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide

C30H34N2O4 — CID 68580740

IUPAC6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide
SMILESCCOC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(Oc4ccc(C(N)=O)cn4)cc3CC[C@@H]2C1
InChIInChI=1S/C30H34N2O4/c1-2-35-20-29(34)14-15-30(17-21-6-4-3-5-7-21)24(18-29)10-8-22-16-25(11-12-26(22)30)36-27-13-9-23(19-32-27)28(31)33/h3-7,9,11-13,16,19,24,34H,2,8,10,14-15,17-18,20H2,1H3,(H2,31,33)/t24-,29-,30+/m1/s1
InChIKeyGSOWTGJKBYVXNX-DQWNXYKBSA-N
MW486.61 g/mol
LogP4.97
Rot. Bonds8

About 6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide

6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide (PubChem CID 68580740) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is 6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide
PubChem CID68580740
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide
SMILESCCOC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(Oc4ccc(C(N)=O)cn4)cc3CC[C@@H]2C1
InChIInChI=1S/C30H34N2O4/c1-2-35-20-29(34)14-15-30(17-21-6-4-3-5-7-21)24(18-29)10-8-22-16-25(11-12-26(22)30)36-27-13-9-23(19-32-27)28(31)33/h3-7,9,11-13,16,19,24,34H,2,8,10,14-15,17-18,20H2,1H3,(H2,31,33)/t24-,29-,30+/m1/s1
InChIKeyGSOWTGJKBYVXNX-DQWNXYKBSA-N
XLogP4.97
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide with MolForge

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Related Compounds

(2R,4aS,10aR)-4a-benzyl-2-propyl-7-pyrimidin-2-yloxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68582617
(2R,4aS,10aR)-4a-benzyl-2-propyl-7-[4-(trifluoromethyl)pyrimidin-2-yl]oxy-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68581280
(2R,4aS,10aR)-4a-benzyl-7-[(2-methyl-4-pyridinyl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68580775
(2R,4aS,10aR)-4a-benzyl-7-[(5-methyl-1,2-oxazol-3-yl)methoxy]-2-propyl-1,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 68583460
4b-benzyl-7-hydroxy-7-methyl-5,6,8,8a,9,10-hexahydrophenanthrene-2-carboxylic acid
CID 69444648
6-[[2-(3-phenylpropylamino)-2,3-dihydro-1H-inden-5-yl]oxy]pyridine-3-carboxamide
CID 66673399
(1R,11R,13S)-1-benzyl-13-hydroxy-13-(methoxymethyl)-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 131740518
(1S,11R,13S)-13-(ethoxymethyl)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595272
6-[[1-[cyclopropyl(methyl)amino]-2,3-dihydro-1H-inden-5-yl]oxy]pyridine-3-carboxamide
CID 66673731
propan-2-yl 3-[6-[(5-carbamoyl-2-pyridinyl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
CID 11315060
(1R,11R,13R)-1-benzyl-13-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595346
(1S,11S,13R)-1-benzyl-13-ethyl-13-hydroxy-N-(3-methyl-4-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595338

Frequently Asked Questions

What is the IUPAC name of 6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide?
The IUPAC name of 6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide (CID 68580740) is 6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide?
The canonical SMILES for 6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide is CCOC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(Oc4ccc(C(N)=O)cn4)cc3CC[C@@H]2C1.
What is the InChIKey of 6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide?
The InChIKey is GSOWTGJKBYVXNX-DQWNXYKBSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-2-35-20-29(34)14-15-30(17-21-6-4-3-5-7-21)24(18-29)10-8-22-16-25(11-12-26(22)30)36-27-13-9-23(19-32-27)28(31)33/h3-7,9,11-13,16,19,24,34H,2,8,10,14-15,17-18,20H2,1H3,(H2,31,33)/t24-,29-,30+/m1/s1.
What are the key properties of 6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide?
6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide has a molecular weight of 486.61 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4bS,7R,8aR)-4b-benzyl-7-(ethoxymethyl)-7-hydroxy-5,6,8,8a,9,10-hexahydrophenanthren-2-yl]oxy]pyridine-3-carboxamide is sourced from PubChem (CID 68580740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).