N-[1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide

C24H29N5O3 — CID 45252287

IUPACN-[1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide
SMILESCOc1ccc(/C=C/CN2CCc3nnc(C(C)NC(=O)c4ccoc4C)n3CC2)cc1
InChIInChI=1S/C24H29N5O3/c1-17(25-24(30)21-11-16-32-18(21)2)23-27-26-22-10-13-28(14-15-29(22)23)12-4-5-19-6-8-20(31-3)9-7-19/h4-9,11,16-17H,10,12-15H2,1-3H3,(H,25,30)/b5-4+
InChIKeySNSBCCQUNWYOFE-SNAWJCMRSA-N
MW435.53 g/mol
LogP3.25
Rot. Bonds7

About N-[1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide

N-[1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide (PubChem CID 45252287) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide
PubChem CID45252287
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC NameN-[1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide
SMILESCOc1ccc(/C=C/CN2CCc3nnc(C(C)NC(=O)c4ccoc4C)n3CC2)cc1
InChIInChI=1S/C24H29N5O3/c1-17(25-24(30)21-11-16-32-18(21)2)23-27-26-22-10-13-28(14-15-29(22)23)12-4-5-19-6-8-20(31-3)9-7-19/h4-9,11,16-17H,10,12-15H2,1-3H3,(H,25,30)/b5-4+
InChIKeySNSBCCQUNWYOFE-SNAWJCMRSA-N
XLogP3.25
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide?
The IUPAC name of N-[1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide (CID 45252287) is N-[1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide is COc1ccc(/C=C/CN2CCc3nnc(C(C)NC(=O)c4ccoc4C)n3CC2)cc1.
What is the InChIKey of N-[1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide?
The InChIKey is SNSBCCQUNWYOFE-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-17(25-24(30)21-11-16-32-18(21)2)23-27-26-22-10-13-28(14-15-29(22)23)12-4-5-19-6-8-20(31-3)9-7-19/h4-9,11,16-17H,10,12-15H2,1-3H3,(H,25,30)/b5-4+.
What are the key properties of N-[1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide?
N-[1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 45252287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).