4-amino-N-[2-(4-benzoylpiperidin-1-yl)ethyl]-N-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)benzamide

C27H31N5O3 — CID 139801497

IUPAC4-amino-N-[2-(4-benzoylpiperidin-1-yl)ethyl]-N-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)benzamide
SMILESNc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccccc3)CC2)c2n[nH]c3c2COCC3)cc1
InChIInChI=1S/C27H31N5O3/c28-22-8-6-21(7-9-22)27(34)32(26-23-18-35-17-12-24(23)29-30-26)16-15-31-13-10-20(11-14-31)25(33)19-4-2-1-3-5-19/h1-9,20H,10-18,28H2,(H,29,30)
InChIKeyUAMRBZFZMHEJMA-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.31
Rot. Bonds7

About 4-amino-N-[2-(4-benzoylpiperidin-1-yl)ethyl]-N-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)benzamide

4-amino-N-[2-(4-benzoylpiperidin-1-yl)ethyl]-N-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)benzamide (PubChem CID 139801497) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-amino-N-[2-(4-benzoylpiperidin-1-yl)ethyl]-N-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)benzamide.

Molecular Properties

Compound Name4-amino-N-[2-(4-benzoylpiperidin-1-yl)ethyl]-N-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)benzamide
PubChem CID139801497
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name4-amino-N-[2-(4-benzoylpiperidin-1-yl)ethyl]-N-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)benzamide
SMILESNc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccccc3)CC2)c2n[nH]c3c2COCC3)cc1
InChIInChI=1S/C27H31N5O3/c28-22-8-6-21(7-9-22)27(34)32(26-23-18-35-17-12-24(23)29-30-26)16-15-31-13-10-20(11-14-31)25(33)19-4-2-1-3-5-19/h1-9,20H,10-18,28H2,(H,29,30)
InChIKeyUAMRBZFZMHEJMA-UHFFFAOYSA-N
XLogP3.31
TPSA104.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(4-benzoylpiperidin-1-yl)ethyl]-N-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)benzamide?
The IUPAC name of 4-amino-N-[2-(4-benzoylpiperidin-1-yl)ethyl]-N-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)benzamide (CID 139801497) is 4-amino-N-[2-(4-benzoylpiperidin-1-yl)ethyl]-N-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)benzamide.
What is the SMILES notation for 4-amino-N-[2-(4-benzoylpiperidin-1-yl)ethyl]-N-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)benzamide?
The canonical SMILES for 4-amino-N-[2-(4-benzoylpiperidin-1-yl)ethyl]-N-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)benzamide is Nc1ccc(C(=O)N(CCN2CCC(C(=O)c3ccccc3)CC2)c2n[nH]c3c2COCC3)cc1.
What is the InChIKey of 4-amino-N-[2-(4-benzoylpiperidin-1-yl)ethyl]-N-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)benzamide?
The InChIKey is UAMRBZFZMHEJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c28-22-8-6-21(7-9-22)27(34)32(26-23-18-35-17-12-24(23)29-30-26)16-15-31-13-10-20(11-14-31)25(33)19-4-2-1-3-5-19/h1-9,20H,10-18,28H2,(H,29,30).
What are the key properties of 4-amino-N-[2-(4-benzoylpiperidin-1-yl)ethyl]-N-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)benzamide?
4-amino-N-[2-(4-benzoylpiperidin-1-yl)ethyl]-N-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)benzamide has a molecular weight of 473.58 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(4-benzoylpiperidin-1-yl)ethyl]-N-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)benzamide is sourced from PubChem (CID 139801497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).