N-[(1R)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide

C28H31N5O2 — CID 127030140

IUPACN-[(1R)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccc4c(N)noc4c3)ccn2)CC1
InChIInChI=1S/C28H31N5O2/c29-17-19-6-8-20(9-7-19)28(34)32-25(14-18-4-2-1-3-5-18)24-15-22(12-13-31-24)21-10-11-23-26(16-21)35-33-27(23)30/h1-5,10-13,15-16,19-20,25H,6-9,14,17,29H2,(H2,30,33)(H,32,34)/t19?,20?,25-/m1/s1
InChIKeyZKJDQAIHHSXKCI-OZTQUORISA-N
MW469.59 g/mol
LogP4.64
Rot. Bonds7

About N-[(1R)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide

N-[(1R)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide (PubChem CID 127030140) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[(1R)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
PubChem CID127030140
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC NameN-[(1R)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccc4c(N)noc4c3)ccn2)CC1
InChIInChI=1S/C28H31N5O2/c29-17-19-6-8-20(9-7-19)28(34)32-25(14-18-4-2-1-3-5-18)24-15-22(12-13-31-24)21-10-11-23-26(16-21)35-33-27(23)30/h1-5,10-13,15-16,19-20,25H,6-9,14,17,29H2,(H2,30,33)(H,32,34)/t19?,20?,25-/m1/s1
InChIKeyZKJDQAIHHSXKCI-OZTQUORISA-N
XLogP4.64
TPSA120.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(1R)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide (CID 127030140) is N-[(1R)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide is NCC1CCC(C(=O)N[C@H](Cc2ccccc2)c2cc(-c3ccc4c(N)noc4c3)ccn2)CC1.
What is the InChIKey of N-[(1R)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The InChIKey is ZKJDQAIHHSXKCI-OZTQUORISA-N. The full InChI is InChI=1S/C28H31N5O2/c29-17-19-6-8-20(9-7-19)28(34)32-25(14-18-4-2-1-3-5-18)24-15-22(12-13-31-24)21-10-11-23-26(16-21)35-33-27(23)30/h1-5,10-13,15-16,19-20,25H,6-9,14,17,29H2,(H2,30,33)(H,32,34)/t19?,20?,25-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
N-[(1R)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(3-amino-1,2-benzoxazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 127030140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).