N-[2-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide

C21H35N5O2 — CID 45172864

IUPACN-[2-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
SMILESCC(C)/C=C/CN1CCc2nnc(C(NC(=O)C3CCOC3)C(C)C)n2CC1
InChIInChI=1S/C21H35N5O2/c1-15(2)6-5-9-25-10-7-18-23-24-20(26(18)12-11-25)19(16(3)4)22-21(27)17-8-13-28-14-17/h5-6,15-17,19H,7-14H2,1-4H3,(H,22,27)/b6-5+
InChIKeyDKAIPGSUNOHTEA-AATRIKPKSA-N
MW389.54 g/mol
LogP2.20
Rot. Bonds7

About N-[2-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide

N-[2-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide (PubChem CID 45172864) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[2-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
PubChem CID45172864
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC NameN-[2-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
SMILESCC(C)/C=C/CN1CCc2nnc(C(NC(=O)C3CCOC3)C(C)C)n2CC1
InChIInChI=1S/C21H35N5O2/c1-15(2)6-5-9-25-10-7-18-23-24-20(26(18)12-11-25)19(16(3)4)22-21(27)17-8-13-28-14-17/h5-6,15-17,19H,7-14H2,1-4H3,(H,22,27)/b6-5+
InChIKeyDKAIPGSUNOHTEA-AATRIKPKSA-N
XLogP2.20
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[2-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide?
The IUPAC name of N-[2-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide (CID 45172864) is N-[2-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide.
What is the SMILES notation for N-[2-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide?
The canonical SMILES for N-[2-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide is CC(C)/C=C/CN1CCc2nnc(C(NC(=O)C3CCOC3)C(C)C)n2CC1.
What is the InChIKey of N-[2-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide?
The InChIKey is DKAIPGSUNOHTEA-AATRIKPKSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-15(2)6-5-9-25-10-7-18-23-24-20(26(18)12-11-25)19(16(3)4)22-21(27)17-8-13-28-14-17/h5-6,15-17,19H,7-14H2,1-4H3,(H,22,27)/b6-5+.
What are the key properties of N-[2-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide?
N-[2-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide has a molecular weight of 389.54 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide is sourced from PubChem (CID 45172864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).