4-(aminomethyl)-N-[1-[4-(3-methoxy-1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide

C29H33N5O2 — CID 127031975

IUPAC4-(aminomethyl)-N-[1-[4-(3-methoxy-1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
SMILESCOc1n[nH]c2ccc(-c3ccnc(C(Cc4ccccc4)NC(=O)C4CCC(CN)CC4)c3)cc12
InChIInChI=1S/C29H33N5O2/c1-36-29-24-16-22(11-12-25(24)33-34-29)23-13-14-31-26(17-23)27(15-19-5-3-2-4-6-19)32-28(35)21-9-7-20(18-30)8-10-21/h2-6,11-14,16-17,20-21,27H,7-10,15,18,30H2,1H3,(H,32,35)(H,33,34)
InChIKeyQFUXZIXCLGQJSR-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.80
Rot. Bonds8

About 4-(aminomethyl)-N-[1-[4-(3-methoxy-1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[1-[4-(3-methoxy-1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide (PubChem CID 127031975) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-[4-(3-methoxy-1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-[4-(3-methoxy-1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
PubChem CID127031975
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name4-(aminomethyl)-N-[1-[4-(3-methoxy-1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
SMILESCOc1n[nH]c2ccc(-c3ccnc(C(Cc4ccccc4)NC(=O)C4CCC(CN)CC4)c3)cc12
InChIInChI=1S/C29H33N5O2/c1-36-29-24-16-22(11-12-25(24)33-34-29)23-13-14-31-26(17-23)27(15-19-5-3-2-4-6-19)32-28(35)21-9-7-20(18-30)8-10-21/h2-6,11-14,16-17,20-21,27H,7-10,15,18,30H2,1H3,(H,32,35)(H,33,34)
InChIKeyQFUXZIXCLGQJSR-UHFFFAOYSA-N
XLogP4.80
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-[4-(3-methoxy-1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-[4-(3-methoxy-1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide (CID 127031975) is 4-(aminomethyl)-N-[1-[4-(3-methoxy-1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-[4-(3-methoxy-1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-[4-(3-methoxy-1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide is COc1n[nH]c2ccc(-c3ccnc(C(Cc4ccccc4)NC(=O)C4CCC(CN)CC4)c3)cc12.
What is the InChIKey of 4-(aminomethyl)-N-[1-[4-(3-methoxy-1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The InChIKey is QFUXZIXCLGQJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-36-29-24-16-22(11-12-25(24)33-34-29)23-13-14-31-26(17-23)27(15-19-5-3-2-4-6-19)32-28(35)21-9-7-20(18-30)8-10-21/h2-6,11-14,16-17,20-21,27H,7-10,15,18,30H2,1H3,(H,32,35)(H,33,34).
What are the key properties of 4-(aminomethyl)-N-[1-[4-(3-methoxy-1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[1-[4-(3-methoxy-1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide has a molecular weight of 483.62 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-[4-(3-methoxy-1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 127031975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).