(3R,6S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide

C18H33N5O — CID 165423758

IUPAC(3R,6S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide
SMILESCN1C[C@H](C(=O)NCc2cc(C(C)(C)C)n[nH]2)CC[C@H](N(C)C)C1
InChIInChI=1S/C18H33N5O/c1-18(2,3)16-9-14(20-21-16)10-19-17(24)13-7-8-15(22(4)5)12-23(6)11-13/h9,13,15H,7-8,10-12H2,1-6H3,(H,19,24)(H,20,21)/t13-,15+/m1/s1
InChIKeyFJBQBYBAUFRUAB-HIFRSBDPSA-N
MW335.50 g/mol
LogP1.60
Rot. Bonds4

About (3R,6S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide

(3R,6S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide (PubChem CID 165423758) has the molecular formula C18H33N5O and a molecular weight of 335.50 g/mol. Its IUPAC name is (3R,6S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide.

Molecular Properties

Compound Name(3R,6S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide
PubChem CID165423758
Molecular FormulaC18H33N5O
Molecular Weight335.50 g/mol
Exact Mass335.27
IUPAC Name(3R,6S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide
SMILESCN1C[C@H](C(=O)NCc2cc(C(C)(C)C)n[nH]2)CC[C@H](N(C)C)C1
InChIInChI=1S/C18H33N5O/c1-18(2,3)16-9-14(20-21-16)10-19-17(24)13-7-8-15(22(4)5)12-23(6)11-13/h9,13,15H,7-8,10-12H2,1-6H3,(H,19,24)(H,20,21)/t13-,15+/m1/s1
InChIKeyFJBQBYBAUFRUAB-HIFRSBDPSA-N
XLogP1.60
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide?
The IUPAC name of (3R,6S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide (CID 165423758) is (3R,6S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide.
What is the SMILES notation for (3R,6S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide?
The canonical SMILES for (3R,6S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide is CN1C[C@H](C(=O)NCc2cc(C(C)(C)C)n[nH]2)CC[C@H](N(C)C)C1.
What is the InChIKey of (3R,6S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide?
The InChIKey is FJBQBYBAUFRUAB-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H33N5O/c1-18(2,3)16-9-14(20-21-16)10-19-17(24)13-7-8-15(22(4)5)12-23(6)11-13/h9,13,15H,7-8,10-12H2,1-6H3,(H,19,24)(H,20,21)/t13-,15+/m1/s1.
What are the key properties of (3R,6S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide?
(3R,6S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide has a molecular weight of 335.50 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-(dimethylamino)-1-methylazepane-3-carboxamide is sourced from PubChem (CID 165423758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).