(1R,4aS,10aR)-1,4a-dimethyl-6-[(2-piperidin-1-ylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C27H40N2O3 — CID 44580694

IUPAC(1R,4aS,10aR)-1,4a-dimethyl-6-[(2-piperidin-1-ylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1NC(=O)CN1CCCCC1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIInChI=1S/C27H40N2O3/c1-18(2)20-15-19-9-10-23-26(3,11-8-12-27(23,4)25(31)32)21(19)16-22(20)28-24(30)17-29-13-6-5-7-14-29/h15-16,18,23H,5-14,17H2,1-4H3,(H,28,30)(H,31,32)/t23-,26-,27-/m1/s1
InChIKeyNNHXFNBHRYWZDJ-XSBVVTFOSA-N
MW440.63 g/mol
LogP5.33
Rot. Bonds5

About (1R,4aS,10aR)-1,4a-dimethyl-6-[(2-piperidin-1-ylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1R,4aS,10aR)-1,4a-dimethyl-6-[(2-piperidin-1-ylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 44580694) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is (1R,4aS,10aR)-1,4a-dimethyl-6-[(2-piperidin-1-ylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,10aR)-1,4a-dimethyl-6-[(2-piperidin-1-ylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID44580694
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name(1R,4aS,10aR)-1,4a-dimethyl-6-[(2-piperidin-1-ylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1NC(=O)CN1CCCCC1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIInChI=1S/C27H40N2O3/c1-18(2)20-15-19-9-10-23-26(3,11-8-12-27(23,4)25(31)32)21(19)16-22(20)28-24(30)17-29-13-6-5-7-14-29/h15-16,18,23H,5-14,17H2,1-4H3,(H,28,30)(H,31,32)/t23-,26-,27-/m1/s1
InChIKeyNNHXFNBHRYWZDJ-XSBVVTFOSA-N
XLogP5.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5S)-5-(hydroxymethyl)-1-methyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,1'-cyclohexane]-3-one
CID 10620066
(2S,5S)-5-(hydroxymethyl)-1,1',1'-trimethyl-2-propan-2-ylspiro[4,5,6,8,9,10-hexahydro-2H-benzo[i][1,4]benzodiazocine-11,4'-cyclohexane]-3-one
CID 11795964
(1R,4aR,9aR)-8-amino-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
CID 44559974
(1R,4aR,9aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
CID 44559986
(1R,4aR,9aR)-8-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,9a,10-hexahydroanthracene-1-carboxylic acid
CID 44559987
3-[4-[Methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]propanoic acid
CID 71517848
3-[4-[(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]propanoic acid
CID 71517849
(1R,4aS,10aR)-6-(ethylcarbamoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580080
(1R,4aS,10aR)-1,4a-dimethyl-6-(phenylcarbamoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580081
(1R,4aS,10aR)-6-acetamido-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580651
(1R,4aS,10aR)-1,4a-dimethyl-6-(propanoylamino)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580652
(1R,4aS,10aR)-6-(butanoylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580653

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-1,4a-dimethyl-6-[(2-piperidin-1-ylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,10aR)-1,4a-dimethyl-6-[(2-piperidin-1-ylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 44580694) is (1R,4aS,10aR)-1,4a-dimethyl-6-[(2-piperidin-1-ylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,10aR)-1,4a-dimethyl-6-[(2-piperidin-1-ylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,10aR)-1,4a-dimethyl-6-[(2-piperidin-1-ylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CC(C)c1cc2c(cc1NC(=O)CN1CCCCC1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2.
What is the InChIKey of (1R,4aS,10aR)-1,4a-dimethyl-6-[(2-piperidin-1-ylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is NNHXFNBHRYWZDJ-XSBVVTFOSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-18(2)20-15-19-9-10-23-26(3,11-8-12-27(23,4)25(31)32)21(19)16-22(20)28-24(30)17-29-13-6-5-7-14-29/h15-16,18,23H,5-14,17H2,1-4H3,(H,28,30)(H,31,32)/t23-,26-,27-/m1/s1.
What are the key properties of (1R,4aS,10aR)-1,4a-dimethyl-6-[(2-piperidin-1-ylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-1,4a-dimethyl-6-[(2-piperidin-1-ylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 440.63 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-1,4a-dimethyl-6-[(2-piperidin-1-ylacetyl)amino]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 44580694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).