N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide

C26H31N7O — CID 11561600

IUPACN-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3ccc4c(N)n[nH]c4c3)[nH]2)CC1
InChIInChI=1S/C26H31N7O/c27-14-17-6-8-18(9-7-17)26(34)31-22(12-16-4-2-1-3-5-16)25-29-15-23(30-25)19-10-11-20-21(13-19)32-33-24(20)28/h1-5,10-11,13,15,17-18,22H,6-9,12,14,27H2,(H,29,30)(H,31,34)(H3,28,32,33)/t17?,18?,22-/m0/s1
InChIKeyBDDIYOZEFHAGOC-IRZJEQJZSA-N
MW457.58 g/mol
LogP3.70
Rot. Bonds7

About N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide

N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide (PubChem CID 11561600) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
PubChem CID11561600
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC NameN-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3ccc4c(N)n[nH]c4c3)[nH]2)CC1
InChIInChI=1S/C26H31N7O/c27-14-17-6-8-18(9-7-17)26(34)31-22(12-16-4-2-1-3-5-16)25-29-15-23(30-25)19-10-11-20-21(13-19)32-33-24(20)28/h1-5,10-11,13,15,17-18,22H,6-9,12,14,27H2,(H,29,30)(H,31,34)(H3,28,32,33)/t17?,18?,22-/m0/s1
InChIKeyBDDIYOZEFHAGOC-IRZJEQJZSA-N
XLogP3.70
TPSA138.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide (CID 11561600) is N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide is NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2ncc(-c3ccc4c(N)n[nH]c4c3)[nH]2)CC1.
What is the InChIKey of N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The InChIKey is BDDIYOZEFHAGOC-IRZJEQJZSA-N. The full InChI is InChI=1S/C26H31N7O/c27-14-17-6-8-18(9-7-17)26(34)31-22(12-16-4-2-1-3-5-16)25-29-15-23(30-25)19-10-11-20-21(13-19)32-33-24(20)28/h1-5,10-11,13,15,17-18,22H,6-9,12,14,27H2,(H,29,30)(H,31,34)(H3,28,32,33)/t17?,18?,22-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 3.70, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 11561600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).