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

C26H36N8O2 — CID 66674271

IUPACN-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-4-[cyclopropyl(methyl)amino]-4-oxobutyl]-4-(aminomethyl)cyclohexane-1-carboxamide
SMILESCN(C(=O)CC[C@H](NC(=O)C1CCC(CN)CC1)c1ncc(-c2ccc3c(N)n[nH]c3c2)[nH]1)C1CC1
InChIInChI=1S/C26H36N8O2/c1-34(18-7-8-18)23(35)11-10-20(31-26(36)16-4-2-15(13-27)3-5-16)25-29-14-22(30-25)17-6-9-19-21(12-17)32-33-24(19)28/h6,9,12,14-16,18,20H,2-5,7-8,10-11,13,27H2,1H3,(H,29,30)(H,31,36)(H3,28,32,33)/t15?,16?,20-/m0/s1
InChIKeySUHZDRMEKMKQOR-PMTKGXAQSA-N
MW492.63 g/mol
LogP2.86
Rot. Bonds9

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

N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-4-[cyclopropyl(methyl)amino]-4-oxobutyl]-4-(aminomethyl)cyclohexane-1-carboxamide (PubChem CID 66674271) has the molecular formula C26H36N8O2 and a molecular weight of 492.63 g/mol. Its IUPAC name is N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-4-[cyclopropyl(methyl)amino]-4-oxobutyl]-4-(aminomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-4-[cyclopropyl(methyl)amino]-4-oxobutyl]-4-(aminomethyl)cyclohexane-1-carboxamide
PubChem CID66674271
Molecular FormulaC26H36N8O2
Molecular Weight492.63 g/mol
Exact Mass492.30
IUPAC NameN-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-4-[cyclopropyl(methyl)amino]-4-oxobutyl]-4-(aminomethyl)cyclohexane-1-carboxamide
SMILESCN(C(=O)CC[C@H](NC(=O)C1CCC(CN)CC1)c1ncc(-c2ccc3c(N)n[nH]c3c2)[nH]1)C1CC1
InChIInChI=1S/C26H36N8O2/c1-34(18-7-8-18)23(35)11-10-20(31-26(36)16-4-2-15(13-27)3-5-16)25-29-14-22(30-25)17-6-9-19-21(12-17)32-33-24(19)28/h6,9,12,14-16,18,20H,2-5,7-8,10-11,13,27H2,1H3,(H,29,30)(H,31,36)(H3,28,32,33)/t15?,16?,20-/m0/s1
InChIKeySUHZDRMEKMKQOR-PMTKGXAQSA-N
XLogP2.86
TPSA158.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 52.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-4-[cyclopropyl(methyl)amino]-4-oxobutyl]-4-(aminomethyl)cyclohexane-1-carboxamide with MolForge

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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]-4-[cyclopropyl(methyl)amino]-4-oxobutyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-4-[cyclopropyl(methyl)amino]-4-oxobutyl]-4-(aminomethyl)cyclohexane-1-carboxamide (CID 66674271) is N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-4-[cyclopropyl(methyl)amino]-4-oxobutyl]-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]-4-[cyclopropyl(methyl)amino]-4-oxobutyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-4-[cyclopropyl(methyl)amino]-4-oxobutyl]-4-(aminomethyl)cyclohexane-1-carboxamide is CN(C(=O)CC[C@H](NC(=O)C1CCC(CN)CC1)c1ncc(-c2ccc3c(N)n[nH]c3c2)[nH]1)C1CC1.
What is the InChIKey of N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-4-[cyclopropyl(methyl)amino]-4-oxobutyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The InChIKey is SUHZDRMEKMKQOR-PMTKGXAQSA-N. The full InChI is InChI=1S/C26H36N8O2/c1-34(18-7-8-18)23(35)11-10-20(31-26(36)16-4-2-15(13-27)3-5-16)25-29-14-22(30-25)17-6-9-19-21(12-17)32-33-24(19)28/h6,9,12,14-16,18,20H,2-5,7-8,10-11,13,27H2,1H3,(H,29,30)(H,31,36)(H3,28,32,33)/t15?,16?,20-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-4-[cyclopropyl(methyl)amino]-4-oxobutyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-4-[cyclopropyl(methyl)amino]-4-oxobutyl]-4-(aminomethyl)cyclohexane-1-carboxamide has a molecular weight of 492.63 g/mol, XLogP of 2.86, 9 rotatable bonds, 5 hydrogen bond donors, and 6 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]-4-[cyclopropyl(methyl)amino]-4-oxobutyl]-4-(aminomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 66674271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).