4-(aminomethyl)-N-[1-[4-(3-oxo-1,2-dihydroindazol-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide

C28H31N5O2 — CID 11655755

IUPAC4-(aminomethyl)-N-[1-[4-(3-oxo-1,2-dihydroindazol-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(-c3ccc4c(=O)[nH][nH]c4c3)ccn2)CC1
InChIInChI=1S/C28H31N5O2/c29-17-19-6-8-20(9-7-19)27(34)31-26(14-18-4-2-1-3-5-18)25-16-22(12-13-30-25)21-10-11-23-24(15-21)32-33-28(23)35/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,31,34)(H2,32,33,35)
InChIKeyWCSUTCOGWPMZMS-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.08
Rot. Bonds7

About 4-(aminomethyl)-N-[1-[4-(3-oxo-1,2-dihydroindazol-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[1-[4-(3-oxo-1,2-dihydroindazol-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide (PubChem CID 11655755) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-[4-(3-oxo-1,2-dihydroindazol-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-[4-(3-oxo-1,2-dihydroindazol-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
PubChem CID11655755
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name4-(aminomethyl)-N-[1-[4-(3-oxo-1,2-dihydroindazol-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(-c3ccc4c(=O)[nH][nH]c4c3)ccn2)CC1
InChIInChI=1S/C28H31N5O2/c29-17-19-6-8-20(9-7-19)27(34)31-26(14-18-4-2-1-3-5-18)25-16-22(12-13-30-25)21-10-11-23-24(15-21)32-33-28(23)35/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,31,34)(H2,32,33,35)
InChIKeyWCSUTCOGWPMZMS-UHFFFAOYSA-N
XLogP4.08
TPSA116.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-[4-(3-oxo-1,2-dihydroindazol-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-[4-(3-oxo-1,2-dihydroindazol-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide (CID 11655755) is 4-(aminomethyl)-N-[1-[4-(3-oxo-1,2-dihydroindazol-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-[4-(3-oxo-1,2-dihydroindazol-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-[4-(3-oxo-1,2-dihydroindazol-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(-c3ccc4c(=O)[nH][nH]c4c3)ccn2)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[1-[4-(3-oxo-1,2-dihydroindazol-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The InChIKey is WCSUTCOGWPMZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c29-17-19-6-8-20(9-7-19)27(34)31-26(14-18-4-2-1-3-5-18)25-16-22(12-13-30-25)21-10-11-23-24(15-21)32-33-28(23)35/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,31,34)(H2,32,33,35).
What are the key properties of 4-(aminomethyl)-N-[1-[4-(3-oxo-1,2-dihydroindazol-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[1-[4-(3-oxo-1,2-dihydroindazol-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.08, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-[4-(3-oxo-1,2-dihydroindazol-6-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11655755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).