[4-[[(5aR)-6-[(5R)-4,5-dihydroxyoxan-2-yl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]methylamino]phenyl]-[3-(methylamino)phenyl]methanone

C39H50N2O5 — CID 177144318

IUPAC[4-[[(5aR)-6-[(5R)-4,5-dihydroxyoxan-2-yl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]methylamino]phenyl]-[3-(methylamino)phenyl]methanone
SMILESCNc1cccc(C(=O)c2ccc(NCC3=CC=C4C5=C(C(C)C)CCC5(C)CC[C@@]4(C)C(OC4CC(O)[C@H](O)CO4)C3)cc2)c1
InChIInChI=1S/C39H50N2O5/c1-24(2)30-15-16-38(3)17-18-39(4)31(36(30)38)14-9-25(19-34(39)46-35-21-32(42)33(43)23-45-35)22-41-28-12-10-26(11-13-28)37(44)27-7-6-8-29(20-27)40-5/h6-14,20,24,32-35,40-43H,15-19,21-23H2,1-5H3/t32?,33-,34?,35?,38?,39-/m1/s1
InChIKeyXJFQJHSGBMGTDH-GKUVQXIZSA-N
MW626.84 g/mol
LogP7.03
Rot. Bonds9

About [4-[[(5aR)-6-[(5R)-4,5-dihydroxyoxan-2-yl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]methylamino]phenyl]-[3-(methylamino)phenyl]methanone

[4-[[(5aR)-6-[(5R)-4,5-dihydroxyoxan-2-yl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]methylamino]phenyl]-[3-(methylamino)phenyl]methanone (PubChem CID 177144318) has the molecular formula C39H50N2O5 and a molecular weight of 626.84 g/mol. Its IUPAC name is [4-[[(5aR)-6-[(5R)-4,5-dihydroxyoxan-2-yl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]methylamino]phenyl]-[3-(methylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-[[(5aR)-6-[(5R)-4,5-dihydroxyoxan-2-yl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]methylamino]phenyl]-[3-(methylamino)phenyl]methanone
PubChem CID177144318
Molecular FormulaC39H50N2O5
Molecular Weight626.84 g/mol
Exact Mass626.37
IUPAC Name[4-[[(5aR)-6-[(5R)-4,5-dihydroxyoxan-2-yl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]methylamino]phenyl]-[3-(methylamino)phenyl]methanone
SMILESCNc1cccc(C(=O)c2ccc(NCC3=CC=C4C5=C(C(C)C)CCC5(C)CC[C@@]4(C)C(OC4CC(O)[C@H](O)CO4)C3)cc2)c1
InChIInChI=1S/C39H50N2O5/c1-24(2)30-15-16-38(3)17-18-39(4)31(36(30)38)14-9-25(19-34(39)46-35-21-32(42)33(43)23-45-35)22-41-28-12-10-26(11-13-28)37(44)27-7-6-8-29(20-27)40-5/h6-14,20,24,32-35,40-43H,15-19,21-23H2,1-5H3/t32?,33-,34?,35?,38?,39-/m1/s1
InChIKeyXJFQJHSGBMGTDH-GKUVQXIZSA-N
XLogP7.03
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [4-[[(5aR)-6-[(5R)-4,5-dihydroxyoxan-2-yl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]methylamino]phenyl]-[3-(methylamino)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,5aR,6S)-3a,5a-dimethyl-8-(phenylcarbamoyl)-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-6-yl] benzoate
CID 177144268
[3-(methylamino)phenyl]-phenylmethanone
CID 19894083
(3,4-dimethylphenyl)-[3-(methylamino)phenyl]methanone
CID 116917283
1,3-benzodioxol-5-yl-[3-(methylamino)phenyl]methanone
CID 116917301
N-tert-butyl-N-methyl-3-(methylamino)benzamide
CID 115160852
[3-(methylamino)phenyl]-pyridin-3-ylmethanone
CID 116917352
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
(3R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 28635256
1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-propan-2-ylcyclopentyl)thiourea
CID 100770632
tert-butyl 4-[3-(methylamino)benzoyl]piperazine-1-carboxylate
CID 166845071
N-[3-(4-tert-butylbenzoyl)phenyl]-2-(4-fluorophenoxy)propanamide
CID 46778387
3-(methylamino)benzamide
CID 18727714

Frequently Asked Questions

What is the IUPAC name of [4-[[(5aR)-6-[(5R)-4,5-dihydroxyoxan-2-yl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]methylamino]phenyl]-[3-(methylamino)phenyl]methanone?
The IUPAC name of [4-[[(5aR)-6-[(5R)-4,5-dihydroxyoxan-2-yl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]methylamino]phenyl]-[3-(methylamino)phenyl]methanone (CID 177144318) is [4-[[(5aR)-6-[(5R)-4,5-dihydroxyoxan-2-yl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]methylamino]phenyl]-[3-(methylamino)phenyl]methanone.
What is the SMILES notation for [4-[[(5aR)-6-[(5R)-4,5-dihydroxyoxan-2-yl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]methylamino]phenyl]-[3-(methylamino)phenyl]methanone?
The canonical SMILES for [4-[[(5aR)-6-[(5R)-4,5-dihydroxyoxan-2-yl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]methylamino]phenyl]-[3-(methylamino)phenyl]methanone is CNc1cccc(C(=O)c2ccc(NCC3=CC=C4C5=C(C(C)C)CCC5(C)CC[C@@]4(C)C(OC4CC(O)[C@H](O)CO4)C3)cc2)c1.
What is the InChIKey of [4-[[(5aR)-6-[(5R)-4,5-dihydroxyoxan-2-yl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]methylamino]phenyl]-[3-(methylamino)phenyl]methanone?
The InChIKey is XJFQJHSGBMGTDH-GKUVQXIZSA-N. The full InChI is InChI=1S/C39H50N2O5/c1-24(2)30-15-16-38(3)17-18-39(4)31(36(30)38)14-9-25(19-34(39)46-35-21-32(42)33(43)23-45-35)22-41-28-12-10-26(11-13-28)37(44)27-7-6-8-29(20-27)40-5/h6-14,20,24,32-35,40-43H,15-19,21-23H2,1-5H3/t32?,33-,34?,35?,38?,39-/m1/s1.
What are the key properties of [4-[[(5aR)-6-[(5R)-4,5-dihydroxyoxan-2-yl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]methylamino]phenyl]-[3-(methylamino)phenyl]methanone?
[4-[[(5aR)-6-[(5R)-4,5-dihydroxyoxan-2-yl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]methylamino]phenyl]-[3-(methylamino)phenyl]methanone has a molecular weight of 626.84 g/mol, XLogP of 7.03, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5aR)-6-[(5R)-4,5-dihydroxyoxan-2-yl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7-hexahydrocyclohepta[e]inden-8-yl]methylamino]phenyl]-[3-(methylamino)phenyl]methanone is sourced from PubChem (CID 177144318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).