(3S)-3-amino-5-methyl-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one

C19H29N3O2 — CID 91146650

IUPAC(3S)-3-amino-5-methyl-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
SMILESCC(C)C[C@H](N)CC(=O)N1CC=C(NOCc2ccccc2)CC1
InChIInChI=1S/C19H29N3O2/c1-15(2)12-17(20)13-19(23)22-10-8-18(9-11-22)21-24-14-16-6-4-3-5-7-16/h3-8,15,17,21H,9-14,20H2,1-2H3/t17-/m0/s1
InChIKeySOZPRIMIDCJESJ-KRWDZBQOSA-N
MW331.46 g/mol
LogP2.59
Rot. Bonds8

About (3S)-3-amino-5-methyl-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one

(3S)-3-amino-5-methyl-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one (PubChem CID 91146650) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3S)-3-amino-5-methyl-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one.

Molecular Properties

Compound Name(3S)-3-amino-5-methyl-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
PubChem CID91146650
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(3S)-3-amino-5-methyl-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
SMILESCC(C)C[C@H](N)CC(=O)N1CC=C(NOCc2ccccc2)CC1
InChIInChI=1S/C19H29N3O2/c1-15(2)12-17(20)13-19(23)22-10-8-18(9-11-22)21-24-14-16-6-4-3-5-7-16/h3-8,15,17,21H,9-14,20H2,1-2H3/t17-/m0/s1
InChIKeySOZPRIMIDCJESJ-KRWDZBQOSA-N
XLogP2.59
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methyl-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The IUPAC name of (3S)-3-amino-5-methyl-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one (CID 91146650) is (3S)-3-amino-5-methyl-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one.
What is the SMILES notation for (3S)-3-amino-5-methyl-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The canonical SMILES for (3S)-3-amino-5-methyl-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one is CC(C)C[C@H](N)CC(=O)N1CC=C(NOCc2ccccc2)CC1.
What is the InChIKey of (3S)-3-amino-5-methyl-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
The InChIKey is SOZPRIMIDCJESJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-15(2)12-17(20)13-19(23)22-10-8-18(9-11-22)21-24-14-16-6-4-3-5-7-16/h3-8,15,17,21H,9-14,20H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-3-amino-5-methyl-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one?
(3S)-3-amino-5-methyl-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one has a molecular weight of 331.46 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methyl-1-[4-(phenylmethoxyamino)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one is sourced from PubChem (CID 91146650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).