N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide

C20H35N5O2 — CID 45228317

IUPACN-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)NC(c1nnc2n1CCN(CC1CCCCC1)CC2)C(C)C
InChIInChI=1S/C20H35N5O2/c1-15(2)19(21-18(26)14-27-3)20-23-22-17-9-10-24(11-12-25(17)20)13-16-7-5-4-6-8-16/h15-16,19H,4-14H2,1-3H3,(H,21,26)
InChIKeyMROANSPKORGZFJ-UHFFFAOYSA-N
MW377.53 g/mol
LogP2.18
Rot. Bonds7

About N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide

N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide (PubChem CID 45228317) has the molecular formula C20H35N5O2 and a molecular weight of 377.53 g/mol. Its IUPAC name is N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide
PubChem CID45228317
Molecular FormulaC20H35N5O2
Molecular Weight377.53 g/mol
Exact Mass377.28
IUPAC NameN-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide
SMILESCOCC(=O)NC(c1nnc2n1CCN(CC1CCCCC1)CC2)C(C)C
InChIInChI=1S/C20H35N5O2/c1-15(2)19(21-18(26)14-27-3)20-23-22-17-9-10-24(11-12-25(17)20)13-16-7-5-4-6-8-16/h15-16,19H,4-14H2,1-3H3,(H,21,26)
InChIKeyMROANSPKORGZFJ-UHFFFAOYSA-N
XLogP2.18
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide?
The IUPAC name of N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide (CID 45228317) is N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide.
What is the SMILES notation for N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide?
The canonical SMILES for N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide is COCC(=O)NC(c1nnc2n1CCN(CC1CCCCC1)CC2)C(C)C.
What is the InChIKey of N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide?
The InChIKey is MROANSPKORGZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2/c1-15(2)19(21-18(26)14-27-3)20-23-22-17-9-10-24(11-12-25(17)20)13-16-7-5-4-6-8-16/h15-16,19H,4-14H2,1-3H3,(H,21,26).
What are the key properties of N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide?
N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide has a molecular weight of 377.53 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]-2-methoxyacetamide is sourced from PubChem (CID 45228317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).