1-[5-(2-aminoethylamino)-2-pyridinyl]-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one

C25H34N6O — CID 69413078

IUPAC1-[5-(2-aminoethylamino)-2-pyridinyl]-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(NCCN)cn1)C(=O)N(C(C)C)N=C2C1CCCCC1
InChIInChI=1S/C25H34N6O/c1-17(2)31-25(32)30(23-12-10-20(16-28-23)27-14-13-26)22-15-18(3)9-11-21(22)24(29-31)19-7-5-4-6-8-19/h9-12,15-17,19,27H,4-8,13-14,26H2,1-3H3
InChIKeyCIYSURDFOCGJSN-UHFFFAOYSA-N
MW434.59 g/mol
LogP5.03
Rot. Bonds6

About 1-[5-(2-aminoethylamino)-2-pyridinyl]-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one

1-[5-(2-aminoethylamino)-2-pyridinyl]-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one (PubChem CID 69413078) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is 1-[5-(2-aminoethylamino)-2-pyridinyl]-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one.

Molecular Properties

Compound Name1-[5-(2-aminoethylamino)-2-pyridinyl]-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one
PubChem CID69413078
Molecular FormulaC25H34N6O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC Name1-[5-(2-aminoethylamino)-2-pyridinyl]-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one
SMILESCc1ccc2c(c1)N(c1ccc(NCCN)cn1)C(=O)N(C(C)C)N=C2C1CCCCC1
InChIInChI=1S/C25H34N6O/c1-17(2)31-25(32)30(23-12-10-20(16-28-23)27-14-13-26)22-15-18(3)9-11-21(22)24(29-31)19-7-5-4-6-8-19/h9-12,15-17,19,27H,4-8,13-14,26H2,1-3H3
InChIKeyCIYSURDFOCGJSN-UHFFFAOYSA-N
XLogP5.03
TPSA86.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.59
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-aminoethylamino)-2-pyridinyl]-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one?
The IUPAC name of 1-[5-(2-aminoethylamino)-2-pyridinyl]-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one (CID 69413078) is 1-[5-(2-aminoethylamino)-2-pyridinyl]-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one.
What is the SMILES notation for 1-[5-(2-aminoethylamino)-2-pyridinyl]-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one?
The canonical SMILES for 1-[5-(2-aminoethylamino)-2-pyridinyl]-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one is Cc1ccc2c(c1)N(c1ccc(NCCN)cn1)C(=O)N(C(C)C)N=C2C1CCCCC1.
What is the InChIKey of 1-[5-(2-aminoethylamino)-2-pyridinyl]-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one?
The InChIKey is CIYSURDFOCGJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O/c1-17(2)31-25(32)30(23-12-10-20(16-28-23)27-14-13-26)22-15-18(3)9-11-21(22)24(29-31)19-7-5-4-6-8-19/h9-12,15-17,19,27H,4-8,13-14,26H2,1-3H3.
What are the key properties of 1-[5-(2-aminoethylamino)-2-pyridinyl]-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one?
1-[5-(2-aminoethylamino)-2-pyridinyl]-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one has a molecular weight of 434.59 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-aminoethylamino)-2-pyridinyl]-5-cyclohexyl-8-methyl-3-propan-2-yl-1,3,4-benzotriazepin-2-one is sourced from PubChem (CID 69413078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).