(2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide

C29H35N3O2 — CID 134338768

IUPAC(2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
SMILESCOc1cc(Cc2ccccc2)cc2c1NCC[C@H]2NC(=O)[C@@H](N)Cc1c(C)cc(C)cc1C
InChIInChI=1S/C29H35N3O2/c1-18-12-19(2)23(20(3)13-18)17-25(30)29(33)32-26-10-11-31-28-24(26)15-22(16-27(28)34-4)14-21-8-6-5-7-9-21/h5-9,12-13,15-16,25-26,31H,10-11,14,17,30H2,1-4H3,(H,32,33)/t25-,26+/m0/s1
InChIKeyHHENSMNAUXMCQB-IZZNHLLZSA-N
MW457.62 g/mol
LogP4.75
Rot. Bonds7

About (2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide

(2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide (PubChem CID 134338768) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
PubChem CID134338768
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name(2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide
SMILESCOc1cc(Cc2ccccc2)cc2c1NCC[C@H]2NC(=O)[C@@H](N)Cc1c(C)cc(C)cc1C
InChIInChI=1S/C29H35N3O2/c1-18-12-19(2)23(20(3)13-18)17-25(30)29(33)32-26-10-11-31-28-24(26)15-22(16-27(28)34-4)14-21-8-6-5-7-9-21/h5-9,12-13,15-16,25-26,31H,10-11,14,17,30H2,1-4H3,(H,32,33)/t25-,26+/m0/s1
InChIKeyHHENSMNAUXMCQB-IZZNHLLZSA-N
XLogP4.75
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-Naphthalenecarboxamide, N-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-
CID 3038495
BP-897
CID 3038494
6-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 11432177
4-(4-aminophenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 11271099
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl][2.2]-paracyclophane-4-carboxamide
CID 11504230
N-(6-(4-(2-methoxyphenyl)piperazin-1-yl)hexyl)-2-naphthamide
CID 49864360
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(4R)-6-(2-phenylethyl)-1,2,3,4-tetrahydroquinolin-4-yl]propanamide
CID 71583623
N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-(4-(2-methoxyphenyl)piperazin-1-yl)acetamide
CID 10716459
5-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 10740968
N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(4-(2-methoxyphenyl)piperazin-1-yl)propanamide
CID 10740969
5-methoxy-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 10812885
N-(8-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-(2-methoxyphenyl)piperazin-1-yl)butanamide
CID 11260739

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide (CID 134338768) is (2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide is COc1cc(Cc2ccccc2)cc2c1NCC[C@H]2NC(=O)[C@@H](N)Cc1c(C)cc(C)cc1C.
What is the InChIKey of (2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide?
The InChIKey is HHENSMNAUXMCQB-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-18-12-19(2)23(20(3)13-18)17-25(30)29(33)32-26-10-11-31-28-24(26)15-22(16-27(28)34-4)14-21-8-6-5-7-9-21/h5-9,12-13,15-16,25-26,31H,10-11,14,17,30H2,1-4H3,(H,32,33)/t25-,26+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide?
(2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide has a molecular weight of 457.62 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4R)-6-benzyl-8-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]-3-(2,4,6-trimethylphenyl)propanamide is sourced from PubChem (CID 134338768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).