(2R,4S,5S)-5-amino-N-butyl-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanamide

C25H41N3O3 — CID 23647855

IUPAC(2R,4S,5S)-5-amino-N-butyl-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C25H41N3O3/c1-5-6-13-27-24(31)18(2)15-22(29)20(26)16-25(3,4)17-23(30)28-14-9-11-19-10-7-8-12-21(19)28/h7-8,10,12,18,20,22,29H,5-6,9,11,13-17,26H2,1-4H3,(H,27,31)/t18-,20+,22+/m1/s1
InChIKeyBVJOWZFWZASPEA-CBQOVEMMSA-N
MW431.62 g/mol
LogP3.40
Rot. Bonds11

About (2R,4S,5S)-5-amino-N-butyl-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanamide

(2R,4S,5S)-5-amino-N-butyl-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanamide (PubChem CID 23647855) has the molecular formula C25H41N3O3 and a molecular weight of 431.62 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-N-butyl-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanamide.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-N-butyl-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanamide
PubChem CID23647855
Molecular FormulaC25H41N3O3
Molecular Weight431.62 g/mol
Exact Mass431.31
IUPAC Name(2R,4S,5S)-5-amino-N-butyl-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C25H41N3O3/c1-5-6-13-27-24(31)18(2)15-22(29)20(26)16-25(3,4)17-23(30)28-14-9-11-19-10-7-8-12-21(19)28/h7-8,10,12,18,20,22,29H,5-6,9,11,13-17,26H2,1-4H3,(H,27,31)/t18-,20+,22+/m1/s1
InChIKeyBVJOWZFWZASPEA-CBQOVEMMSA-N
XLogP3.40
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-N-butyl-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanamide?
The IUPAC name of (2R,4S,5S)-5-amino-N-butyl-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanamide (CID 23647855) is (2R,4S,5S)-5-amino-N-butyl-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanamide.
What is the SMILES notation for (2R,4S,5S)-5-amino-N-butyl-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanamide?
The canonical SMILES for (2R,4S,5S)-5-amino-N-butyl-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1CCCc2ccccc21.
What is the InChIKey of (2R,4S,5S)-5-amino-N-butyl-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanamide?
The InChIKey is BVJOWZFWZASPEA-CBQOVEMMSA-N. The full InChI is InChI=1S/C25H41N3O3/c1-5-6-13-27-24(31)18(2)15-22(29)20(26)16-25(3,4)17-23(30)28-14-9-11-19-10-7-8-12-21(19)28/h7-8,10,12,18,20,22,29H,5-6,9,11,13-17,26H2,1-4H3,(H,27,31)/t18-,20+,22+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-N-butyl-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanamide?
(2R,4S,5S)-5-amino-N-butyl-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanamide has a molecular weight of 431.62 g/mol, XLogP of 3.40, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-N-butyl-9-(3,4-dihydro-2H-quinolin-1-yl)-4-hydroxy-2,7,7-trimethyl-9-oxononanamide is sourced from PubChem (CID 23647855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).