1-[(4S,5S)-4-(dimethylamino)-5-hydroxyazepan-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

C15H26N4O2 — CID 110128394

IUPAC1-[(4S,5S)-4-(dimethylamino)-5-hydroxyazepan-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccn(CCC(=O)N2CC[C@H](O)[C@@H](N(C)C)CC2)n1
InChIInChI=1S/C15H26N4O2/c1-12-4-10-19(16-12)11-7-15(21)18-8-5-13(17(2)3)14(20)6-9-18/h4,10,13-14,20H,5-9,11H2,1-3H3/t13-,14-/m0/s1
InChIKeyDMYDYVYXSXAGQX-KBPBESRZSA-N
MW294.40 g/mol
LogP0.50
Rot. Bonds4

About 1-[(4S,5S)-4-(dimethylamino)-5-hydroxyazepan-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one

1-[(4S,5S)-4-(dimethylamino)-5-hydroxyazepan-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (PubChem CID 110128394) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[(4S,5S)-4-(dimethylamino)-5-hydroxyazepan-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4S,5S)-4-(dimethylamino)-5-hydroxyazepan-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
PubChem CID110128394
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name1-[(4S,5S)-4-(dimethylamino)-5-hydroxyazepan-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
SMILESCc1ccn(CCC(=O)N2CC[C@H](O)[C@@H](N(C)C)CC2)n1
InChIInChI=1S/C15H26N4O2/c1-12-4-10-19(16-12)11-7-15(21)18-8-5-13(17(2)3)14(20)6-9-18/h4,10,13-14,20H,5-9,11H2,1-3H3/t13-,14-/m0/s1
InChIKeyDMYDYVYXSXAGQX-KBPBESRZSA-N
XLogP0.50
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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1-[(2S)-2-[5-[(dimethylamino)methyl]-2-pyridinyl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
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(2R)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1-(2-phenylethyl)piperazine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-4-(dimethylamino)-5-hydroxyazepan-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(4S,5S)-4-(dimethylamino)-5-hydroxyazepan-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one (CID 110128394) is 1-[(4S,5S)-4-(dimethylamino)-5-hydroxyazepan-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(4S,5S)-4-(dimethylamino)-5-hydroxyazepan-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(4S,5S)-4-(dimethylamino)-5-hydroxyazepan-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is Cc1ccn(CCC(=O)N2CC[C@H](O)[C@@H](N(C)C)CC2)n1.
What is the InChIKey of 1-[(4S,5S)-4-(dimethylamino)-5-hydroxyazepan-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
The InChIKey is DMYDYVYXSXAGQX-KBPBESRZSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-12-4-10-19(16-12)11-7-15(21)18-8-5-13(17(2)3)14(20)6-9-18/h4,10,13-14,20H,5-9,11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of 1-[(4S,5S)-4-(dimethylamino)-5-hydroxyazepan-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one?
1-[(4S,5S)-4-(dimethylamino)-5-hydroxyazepan-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one has a molecular weight of 294.40 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-4-(dimethylamino)-5-hydroxyazepan-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 110128394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).