N-[(1S)-1-[7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide

C21H33N5O2 — CID 26356201

IUPACN-[(1S)-1-[7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide
SMILESCCC(=O)N[C@H](c1nnc2n1CCN(C(=O)CC1=CCCCC1)CC2)C(C)C
InChIInChI=1S/C21H33N5O2/c1-4-18(27)22-20(15(2)3)21-24-23-17-10-11-25(12-13-26(17)21)19(28)14-16-8-6-5-7-9-16/h8,15,20H,4-7,9-14H2,1-3H3,(H,22,27)/t20-/m0/s1
InChIKeyUXIAXANGSDANMQ-FQEVSTJZSA-N
MW387.53 g/mol
LogP2.78
Rot. Bonds6

About N-[(1S)-1-[7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide

N-[(1S)-1-[7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide (PubChem CID 26356201) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is N-[(1S)-1-[7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-[7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide
PubChem CID26356201
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC NameN-[(1S)-1-[7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide
SMILESCCC(=O)N[C@H](c1nnc2n1CCN(C(=O)CC1=CCCCC1)CC2)C(C)C
InChIInChI=1S/C21H33N5O2/c1-4-18(27)22-20(15(2)3)21-24-23-17-10-11-25(12-13-26(17)21)19(28)14-16-8-6-5-7-9-16/h8,15,20H,4-7,9-14H2,1-3H3,(H,22,27)/t20-/m0/s1
InChIKeyUXIAXANGSDANMQ-FQEVSTJZSA-N
XLogP2.78
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-[7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide?
The IUPAC name of N-[(1S)-1-[7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide (CID 26356201) is N-[(1S)-1-[7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide.
What is the SMILES notation for N-[(1S)-1-[7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide?
The canonical SMILES for N-[(1S)-1-[7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide is CCC(=O)N[C@H](c1nnc2n1CCN(C(=O)CC1=CCCCC1)CC2)C(C)C.
What is the InChIKey of N-[(1S)-1-[7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide?
The InChIKey is UXIAXANGSDANMQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-4-18(27)22-20(15(2)3)21-24-23-17-10-11-25(12-13-26(17)21)19(28)14-16-8-6-5-7-9-16/h8,15,20H,4-7,9-14H2,1-3H3,(H,22,27)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-[7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide?
N-[(1S)-1-[7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide has a molecular weight of 387.53 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[7-[2-(cyclohexen-1-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]propanamide is sourced from PubChem (CID 26356201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).