N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

C30H37N3O2 — CID 71717625

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCN1CCCc2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)c3ccccc3)ccc21
InChIInChI=1S/C30H37N3O2/c1-30(2,25-14-8-5-9-15-25)31-21-28(34)26(19-22-11-6-4-7-12-22)32-29(35)24-16-17-27-23(20-24)13-10-18-33(27)3/h4-9,11-12,14-17,20,26,28,31,34H,10,13,18-19,21H2,1-3H3,(H,32,35)/t26-,28+/m0/s1
InChIKeyISGOYOWPVRDKDB-XTEPFMGCSA-N
MW471.65 g/mol
LogP4.30
Rot. Bonds9

About N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide

N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 71717625) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID71717625
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCN1CCCc2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)c3ccccc3)ccc21
InChIInChI=1S/C30H37N3O2/c1-30(2,25-14-8-5-9-15-25)31-21-28(34)26(19-22-11-6-4-7-12-22)32-29(35)24-16-17-27-23(20-24)13-10-18-33(27)3/h4-9,11-12,14-17,20,26,28,31,34H,10,13,18-19,21H2,1-3H3,(H,32,35)/t26-,28+/m0/s1
InChIKeyISGOYOWPVRDKDB-XTEPFMGCSA-N
XLogP4.30
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 71717625) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is CN1CCCc2cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)c3ccccc3)ccc21.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is ISGOYOWPVRDKDB-XTEPFMGCSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-30(2,25-14-8-5-9-15-25)31-21-28(34)26(19-22-11-6-4-7-12-22)32-29(35)24-16-17-27-23(20-24)13-10-18-33(27)3/h4-9,11-12,14-17,20,26,28,31,34H,10,13,18-19,21H2,1-3H3,(H,32,35)/t26-,28+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 471.65 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 71717625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).