(2S,5R)-7-amino-N-(1-butylpiperidin-4-yl)-1,6-diazabicyclo[3.2.1]oct-6-ene-2-carboxamide

C16H29N5O — CID 126709764

IUPAC(2S,5R)-7-amino-N-(1-butylpiperidin-4-yl)-1,6-diazabicyclo[3.2.1]oct-6-ene-2-carboxamide
SMILESCCCCN1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(N)=N3)CC1
InChIInChI=1S/C16H29N5O/c1-2-3-8-20-9-6-12(7-10-20)18-15(22)14-5-4-13-11-21(14)16(17)19-13/h12-14H,2-11H2,1H3,(H2,17,19)(H,18,22)/t13-,14+/m1/s1
InChIKeyXOSJPVUERMKUJT-KGLIPLIRSA-N
MW307.44 g/mol
LogP0.53
Rot. Bonds5

About (2S,5R)-7-amino-N-(1-butylpiperidin-4-yl)-1,6-diazabicyclo[3.2.1]oct-6-ene-2-carboxamide

(2S,5R)-7-amino-N-(1-butylpiperidin-4-yl)-1,6-diazabicyclo[3.2.1]oct-6-ene-2-carboxamide (PubChem CID 126709764) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is (2S,5R)-7-amino-N-(1-butylpiperidin-4-yl)-1,6-diazabicyclo[3.2.1]oct-6-ene-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-7-amino-N-(1-butylpiperidin-4-yl)-1,6-diazabicyclo[3.2.1]oct-6-ene-2-carboxamide
PubChem CID126709764
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name(2S,5R)-7-amino-N-(1-butylpiperidin-4-yl)-1,6-diazabicyclo[3.2.1]oct-6-ene-2-carboxamide
SMILESCCCCN1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(N)=N3)CC1
InChIInChI=1S/C16H29N5O/c1-2-3-8-20-9-6-12(7-10-20)18-15(22)14-5-4-13-11-21(14)16(17)19-13/h12-14H,2-11H2,1H3,(H2,17,19)(H,18,22)/t13-,14+/m1/s1
InChIKeyXOSJPVUERMKUJT-KGLIPLIRSA-N
XLogP0.53
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
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N-(1-butylpiperidin-4-yl)-2,2-difluoroacetamide
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2-hydroxyethyl N-(1-butylpiperidin-4-yl)carbamate
CID 79345508
N-(1-butylpiperidin-4-yl)-4-hydroxypentanamide
CID 79205186
1-(1-butylpiperidin-4-yl)-3-(2-hydroxyethyl)urea
CID 110911531
2-amino-N-(1-butylpiperidin-4-yl)-2-(4-methylphenyl)acetamide
CID 120670008
2-(aminomethyl)-N-(1-butylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
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N-(1-butylpiperidin-4-yl)imidazole-1-carboxamide
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N-(1-butylpiperidin-4-yl)-2,2,3,3-tetrafluoropropanamide
CID 103733678

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-7-amino-N-(1-butylpiperidin-4-yl)-1,6-diazabicyclo[3.2.1]oct-6-ene-2-carboxamide?
The IUPAC name of (2S,5R)-7-amino-N-(1-butylpiperidin-4-yl)-1,6-diazabicyclo[3.2.1]oct-6-ene-2-carboxamide (CID 126709764) is (2S,5R)-7-amino-N-(1-butylpiperidin-4-yl)-1,6-diazabicyclo[3.2.1]oct-6-ene-2-carboxamide.
What is the SMILES notation for (2S,5R)-7-amino-N-(1-butylpiperidin-4-yl)-1,6-diazabicyclo[3.2.1]oct-6-ene-2-carboxamide?
The canonical SMILES for (2S,5R)-7-amino-N-(1-butylpiperidin-4-yl)-1,6-diazabicyclo[3.2.1]oct-6-ene-2-carboxamide is CCCCN1CCC(NC(=O)[C@@H]2CC[C@@H]3CN2C(N)=N3)CC1.
What is the InChIKey of (2S,5R)-7-amino-N-(1-butylpiperidin-4-yl)-1,6-diazabicyclo[3.2.1]oct-6-ene-2-carboxamide?
The InChIKey is XOSJPVUERMKUJT-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H29N5O/c1-2-3-8-20-9-6-12(7-10-20)18-15(22)14-5-4-13-11-21(14)16(17)19-13/h12-14H,2-11H2,1H3,(H2,17,19)(H,18,22)/t13-,14+/m1/s1.
What are the key properties of (2S,5R)-7-amino-N-(1-butylpiperidin-4-yl)-1,6-diazabicyclo[3.2.1]oct-6-ene-2-carboxamide?
(2S,5R)-7-amino-N-(1-butylpiperidin-4-yl)-1,6-diazabicyclo[3.2.1]oct-6-ene-2-carboxamide has a molecular weight of 307.44 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-7-amino-N-(1-butylpiperidin-4-yl)-1,6-diazabicyclo[3.2.1]oct-6-ene-2-carboxamide is sourced from PubChem (CID 126709764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).