(1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C21H32N2O2 — CID 163302422

IUPAC(1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCN(C)CCNC(=O)[C@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIInChI=1S/C21H32N2O2/c1-20-10-5-11-21(2,19(25)22-12-13-23(3)4)18(20)9-7-15-6-8-16(24)14-17(15)20/h6,8,14,18,24H,5,7,9-13H2,1-4H3,(H,22,25)/t18-,20-,21-/m1/s1
InChIKeyUROQAMUUNSDSST-HMXCVIKNSA-N
MW344.50 g/mol
LogP3.08
Rot. Bonds4

About (1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

(1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 163302422) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID163302422
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name(1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCN(C)CCNC(=O)[C@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIInChI=1S/C21H32N2O2/c1-20-10-5-11-21(2,19(25)22-12-13-23(3)4)18(20)9-7-15-6-8-16(24)14-17(15)20/h6,8,14,18,24H,5,7,9-13H2,1-4H3,(H,22,25)/t18-,20-,21-/m1/s1
InChIKeyUROQAMUUNSDSST-HMXCVIKNSA-N
XLogP3.08
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 11870257
(1S,4aR,10aS)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 6919428
(1R,4aS,10aS)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 7067256
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-hydroxyethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 135379510
[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamic acid
CID 135379458
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 71771020
1-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-4-methylpentane-1,3-dione
CID 59078712
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 135379665
[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10029541
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 159358556
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-1,4a-dimethyl-6-[[2-(methylamino)acetyl]amino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 135379982

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of (1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 163302422) is (1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is CN(C)CCNC(=O)[C@]1(C)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12.
What is the InChIKey of (1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is UROQAMUUNSDSST-HMXCVIKNSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-20-10-5-11-21(2,19(25)22-12-13-23(3)4)18(20)9-7-15-6-8-16(24)14-17(15)20/h6,8,14,18,24H,5,7,9-13H2,1-4H3,(H,22,25)/t18-,20-,21-/m1/s1.
What are the key properties of (1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
(1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 344.50 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 163302422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).