(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C31H35NO2 — CID 146256490

IUPAC(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC12CCC[C@](C)(C(=O)O)C1CCc1ccc(N(Cc3ccccc3)Cc3ccccc3)cc12
InChIInChI=1S/C31H35NO2/c1-30-18-9-19-31(2,29(33)34)28(30)17-15-25-14-16-26(20-27(25)30)32(21-23-10-5-3-6-11-23)22-24-12-7-4-8-13-24/h3-8,10-14,16,20,28H,9,15,17-19,21-22H2,1-2H3,(H,33,34)/t28?,30?,31-/m0/s1
InChIKeyRGMPSMXDPILJOK-YTXJACINSA-N
MW453.63 g/mol
LogP6.99
Rot. Bonds6

About (1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 146256490) has the molecular formula C31H35NO2 and a molecular weight of 453.63 g/mol. Its IUPAC name is (1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID146256490
Molecular FormulaC31H35NO2
Molecular Weight453.63 g/mol
Exact Mass453.27
IUPAC Name(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC12CCC[C@](C)(C(=O)O)C1CCc1ccc(N(Cc3ccccc3)Cc3ccccc3)cc12
InChIInChI=1S/C31H35NO2/c1-30-18-9-19-31(2,29(33)34)28(30)17-15-25-14-16-26(20-27(25)30)32(21-23-10-5-3-6-11-23)22-24-12-7-4-8-13-24/h3-8,10-14,16,20,28H,9,15,17-19,21-22H2,1-2H3,(H,33,34)/t28?,30?,31-/m0/s1
InChIKeyRGMPSMXDPILJOK-YTXJACINSA-N
XLogP6.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid with MolForge

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Related Compounds

(1S)-6-amino-N-[(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 175613231
tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-(dibenzylamino)-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]carbamate
CID 153286100
(1S,4aS)-N-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbonyl)-6-(dibenzylamino)-N,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 175611889
6-(dibenzylamino)-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carbaldehyde
CID 146256489
ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 142907152
(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)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44579126
(1S,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 73330747
methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 175611597
benzyl 6-[(4b,8-dimethyl-8-phenylmethoxycarbonyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;6-[(8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 158678126
(2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 140948335
1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl chloride
CID 144508012

Frequently Asked Questions

What is the IUPAC name of (1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 146256490) is (1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CC12CCC[C@](C)(C(=O)O)C1CCc1ccc(N(Cc3ccccc3)Cc3ccccc3)cc12.
What is the InChIKey of (1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is RGMPSMXDPILJOK-YTXJACINSA-N. The full InChI is InChI=1S/C31H35NO2/c1-30-18-9-19-31(2,29(33)34)28(30)17-15-25-14-16-26(20-27(25)30)32(21-23-10-5-3-6-11-23)22-24-12-7-4-8-13-24/h3-8,10-14,16,20,28H,9,15,17-19,21-22H2,1-2H3,(H,33,34)/t28?,30?,31-/m0/s1.
What are the key properties of (1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 453.63 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 146256490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).