[4-[(4-aminocyclohexyl)amino]-6-(3H-benzimidazol-5-yl)quinolin-3-yl]-cyclopropylmethanone

C26H27N5O — CID 56652622

IUPAC[4-[(4-aminocyclohexyl)amino]-6-(3H-benzimidazol-5-yl)quinolin-3-yl]-cyclopropylmethanone
SMILESNC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4ccc5nc[nH]c5c4)cc23)CC1
InChIInChI=1S/C26H27N5O/c27-18-5-7-19(8-6-18)31-25-20-11-16(17-4-10-23-24(12-17)30-14-29-23)3-9-22(20)28-13-21(25)26(32)15-1-2-15/h3-4,9-15,18-19H,1-2,5-8,27H2,(H,28,31)(H,29,30)
InChIKeyFIECCWJMPTXXLB-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.05
Rot. Bonds5

About [4-[(4-aminocyclohexyl)amino]-6-(3H-benzimidazol-5-yl)quinolin-3-yl]-cyclopropylmethanone

[4-[(4-aminocyclohexyl)amino]-6-(3H-benzimidazol-5-yl)quinolin-3-yl]-cyclopropylmethanone (PubChem CID 56652622) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is [4-[(4-aminocyclohexyl)amino]-6-(3H-benzimidazol-5-yl)quinolin-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[(4-aminocyclohexyl)amino]-6-(3H-benzimidazol-5-yl)quinolin-3-yl]-cyclopropylmethanone
PubChem CID56652622
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name[4-[(4-aminocyclohexyl)amino]-6-(3H-benzimidazol-5-yl)quinolin-3-yl]-cyclopropylmethanone
SMILESNC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4ccc5nc[nH]c5c4)cc23)CC1
InChIInChI=1S/C26H27N5O/c27-18-5-7-19(8-6-18)31-25-20-11-16(17-4-10-23-24(12-17)30-14-29-23)3-9-22(20)28-13-21(25)26(32)15-1-2-15/h3-4,9-15,18-19H,1-2,5-8,27H2,(H,28,31)(H,29,30)
InChIKeyFIECCWJMPTXXLB-UHFFFAOYSA-N
XLogP5.05
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-aminocyclohexyl)amino]-6-(3H-benzimidazol-5-yl)quinolin-3-yl]-cyclopropylmethanone?
The IUPAC name of [4-[(4-aminocyclohexyl)amino]-6-(3H-benzimidazol-5-yl)quinolin-3-yl]-cyclopropylmethanone (CID 56652622) is [4-[(4-aminocyclohexyl)amino]-6-(3H-benzimidazol-5-yl)quinolin-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[(4-aminocyclohexyl)amino]-6-(3H-benzimidazol-5-yl)quinolin-3-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[(4-aminocyclohexyl)amino]-6-(3H-benzimidazol-5-yl)quinolin-3-yl]-cyclopropylmethanone is NC1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4ccc5nc[nH]c5c4)cc23)CC1.
What is the InChIKey of [4-[(4-aminocyclohexyl)amino]-6-(3H-benzimidazol-5-yl)quinolin-3-yl]-cyclopropylmethanone?
The InChIKey is FIECCWJMPTXXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c27-18-5-7-19(8-6-18)31-25-20-11-16(17-4-10-23-24(12-17)30-14-29-23)3-9-22(20)28-13-21(25)26(32)15-1-2-15/h3-4,9-15,18-19H,1-2,5-8,27H2,(H,28,31)(H,29,30).
What are the key properties of [4-[(4-aminocyclohexyl)amino]-6-(3H-benzimidazol-5-yl)quinolin-3-yl]-cyclopropylmethanone?
[4-[(4-aminocyclohexyl)amino]-6-(3H-benzimidazol-5-yl)quinolin-3-yl]-cyclopropylmethanone has a molecular weight of 425.54 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-aminocyclohexyl)amino]-6-(3H-benzimidazol-5-yl)quinolin-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 56652622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).