N-[1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide

C29H33N5O — CID 25252725

IUPACN-[1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cccc(-c3ccc4c(N)n[nH]c4c3)c2)CC1
InChIInChI=1S/C29H33N5O/c30-18-20-9-11-21(12-10-20)29(35)32-26(15-19-5-2-1-3-6-19)24-8-4-7-22(16-24)23-13-14-25-27(17-23)33-34-28(25)31/h1-8,13-14,16-17,20-21,26H,9-12,15,18,30H2,(H,32,35)(H3,31,33,34)
InChIKeyMTOHZLQRJLDZLR-UHFFFAOYSA-N
MW467.62 g/mol
LogP4.98
Rot. Bonds7

About N-[1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide

N-[1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide (PubChem CID 25252725) has the molecular formula C29H33N5O and a molecular weight of 467.62 g/mol. Its IUPAC name is N-[1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
PubChem CID25252725
Molecular FormulaC29H33N5O
Molecular Weight467.62 g/mol
Exact Mass467.27
IUPAC NameN-[1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cccc(-c3ccc4c(N)n[nH]c4c3)c2)CC1
InChIInChI=1S/C29H33N5O/c30-18-20-9-11-21(12-10-20)29(35)32-26(15-19-5-2-1-3-6-19)24-8-4-7-22(16-24)23-13-14-25-27(17-23)33-34-28(25)31/h1-8,13-14,16-17,20-21,26H,9-12,15,18,30H2,(H,32,35)(H3,31,33,34)
InChIKeyMTOHZLQRJLDZLR-UHFFFAOYSA-N
XLogP4.98
TPSA109.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide (CID 25252725) is N-[1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide is NCC1CCC(C(=O)NC(Cc2ccccc2)c2cccc(-c3ccc4c(N)n[nH]c4c3)c2)CC1.
What is the InChIKey of N-[1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The InChIKey is MTOHZLQRJLDZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O/c30-18-20-9-11-21(12-10-20)29(35)32-26(15-19-5-2-1-3-6-19)24-8-4-7-22(16-24)23-13-14-25-27(17-23)33-34-28(25)31/h1-8,13-14,16-17,20-21,26H,9-12,15,18,30H2,(H,32,35)(H3,31,33,34).
What are the key properties of N-[1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
N-[1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide has a molecular weight of 467.62 g/mol, XLogP of 4.98, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 25252725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).