1-[[(4S,7R,8aS)-7-methoxy-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl]amino]-4-(dimethylamino)butan-1-ol

C17H35N3O2 — CID 121280766

IUPAC1-[[(4S,7R,8aS)-7-methoxy-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl]amino]-4-(dimethylamino)butan-1-ol
SMILESCO[C@@H]1C[C@@H]2NCC[C@H](C)C2CC1NC(O)CCCN(C)C
InChIInChI=1S/C17H35N3O2/c1-12-7-8-18-14-11-16(22-4)15(10-13(12)14)19-17(21)6-5-9-20(2)3/h12-19,21H,5-11H2,1-4H3/t12-,13?,14-,15?,16+,17?/m0/s1
InChIKeyMUITVLYYCNAXKO-OASIBSDESA-N
MW313.49 g/mol
LogP1.03
Rot. Bonds7

About 1-[[(4S,7R,8aS)-7-methoxy-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl]amino]-4-(dimethylamino)butan-1-ol

1-[[(4S,7R,8aS)-7-methoxy-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl]amino]-4-(dimethylamino)butan-1-ol (PubChem CID 121280766) has the molecular formula C17H35N3O2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 1-[[(4S,7R,8aS)-7-methoxy-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl]amino]-4-(dimethylamino)butan-1-ol.

Molecular Properties

Compound Name1-[[(4S,7R,8aS)-7-methoxy-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl]amino]-4-(dimethylamino)butan-1-ol
PubChem CID121280766
Molecular FormulaC17H35N3O2
Molecular Weight313.49 g/mol
Exact Mass313.27
IUPAC Name1-[[(4S,7R,8aS)-7-methoxy-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl]amino]-4-(dimethylamino)butan-1-ol
SMILESCO[C@@H]1C[C@@H]2NCC[C@H](C)C2CC1NC(O)CCCN(C)C
InChIInChI=1S/C17H35N3O2/c1-12-7-8-18-14-11-16(22-4)15(10-13(12)14)19-17(21)6-5-9-20(2)3/h12-19,21H,5-11H2,1-4H3/t12-,13?,14-,15?,16+,17?/m0/s1
InChIKeyMUITVLYYCNAXKO-OASIBSDESA-N
XLogP1.03
TPSA56.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[(4S,7R,8aS)-7-methoxy-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl]amino]-4-(dimethylamino)butan-1-ol with MolForge

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Related Compounds

(1R)-4-(dimethylamino)-1-[(2S)-pyrrolidin-2-yl]butan-1-ol
CID 138485429
(4S,4aS,8aS)-4,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 102173535
(4S)-4-N-(7-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 163119211
4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 524017
5-methoxy-10-methyl-2,3,4a,5,6,6a,7,8,9,10,10a,10b-dodecahydro-[1,4]dioxino[2,3-f]quinoline
CID 163940390
N,N-dimethyl-1-(3-methylpyrrolidin-2-yl)methanamine
CID 103846085
N-[3-(dimethylamino)propyl]-3-methylpiperidine-2-carboxamide
CID 62338925
3-(dimethylamino)-N-(2-methylpiperidin-4-yl)propanamide
CID 106995184
methyl 2-(2-azabicyclo[3.2.0]heptan-6-yl)acetate
CID 155820890
2-methoxy-N-methyl-N-[(3-methylpyrrolidin-2-yl)methyl]ethanamine
CID 102775761
4-(dimethylamino)-1-methoxybutan-2-ol
CID 115345876
N-[4-(dimethylamino)butan-2-yl]-4-methoxypyrrolidine-2-carboxamide
CID 54968386

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S,7R,8aS)-7-methoxy-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl]amino]-4-(dimethylamino)butan-1-ol?
The IUPAC name of 1-[[(4S,7R,8aS)-7-methoxy-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl]amino]-4-(dimethylamino)butan-1-ol (CID 121280766) is 1-[[(4S,7R,8aS)-7-methoxy-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl]amino]-4-(dimethylamino)butan-1-ol.
What is the SMILES notation for 1-[[(4S,7R,8aS)-7-methoxy-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl]amino]-4-(dimethylamino)butan-1-ol?
The canonical SMILES for 1-[[(4S,7R,8aS)-7-methoxy-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl]amino]-4-(dimethylamino)butan-1-ol is CO[C@@H]1C[C@@H]2NCC[C@H](C)C2CC1NC(O)CCCN(C)C.
What is the InChIKey of 1-[[(4S,7R,8aS)-7-methoxy-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl]amino]-4-(dimethylamino)butan-1-ol?
The InChIKey is MUITVLYYCNAXKO-OASIBSDESA-N. The full InChI is InChI=1S/C17H35N3O2/c1-12-7-8-18-14-11-16(22-4)15(10-13(12)14)19-17(21)6-5-9-20(2)3/h12-19,21H,5-11H2,1-4H3/t12-,13?,14-,15?,16+,17?/m0/s1.
What are the key properties of 1-[[(4S,7R,8aS)-7-methoxy-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl]amino]-4-(dimethylamino)butan-1-ol?
1-[[(4S,7R,8aS)-7-methoxy-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl]amino]-4-(dimethylamino)butan-1-ol has a molecular weight of 313.49 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S,7R,8aS)-7-methoxy-4-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl]amino]-4-(dimethylamino)butan-1-ol is sourced from PubChem (CID 121280766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).