(3S)-N-[[7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide

C22H33N5O2 — CID 42247656

IUPAC(3S)-N-[[7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
SMILESC=C(C)[C@@H]1CC=C(CN2CCc3nnc(CNC(=O)[C@H]4CCOC4)n3CC2)CC1
InChIInChI=1S/C22H33N5O2/c1-16(2)18-5-3-17(4-6-18)14-26-9-7-20-24-25-21(27(20)11-10-26)13-23-22(28)19-8-12-29-15-19/h3,18-19H,1,4-15H2,2H3,(H,23,28)/t18-,19+/m1/s1
InChIKeyVIDPYZJWXTZZGJ-MOPGFXCFSA-N
MW399.54 g/mol
LogP2.09
Rot. Bonds6

About (3S)-N-[[7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide

(3S)-N-[[7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide (PubChem CID 42247656) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (3S)-N-[[7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
PubChem CID42247656
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name(3S)-N-[[7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
SMILESC=C(C)[C@@H]1CC=C(CN2CCc3nnc(CNC(=O)[C@H]4CCOC4)n3CC2)CC1
InChIInChI=1S/C22H33N5O2/c1-16(2)18-5-3-17(4-6-18)14-26-9-7-20-24-25-21(27(20)11-10-26)13-23-22(28)19-8-12-29-15-19/h3,18-19H,1,4-15H2,2H3,(H,23,28)/t18-,19+/m1/s1
InChIKeyVIDPYZJWXTZZGJ-MOPGFXCFSA-N
XLogP2.09
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide?
The IUPAC name of (3S)-N-[[7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide (CID 42247656) is (3S)-N-[[7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[[7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide?
The canonical SMILES for (3S)-N-[[7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide is C=C(C)[C@@H]1CC=C(CN2CCc3nnc(CNC(=O)[C@H]4CCOC4)n3CC2)CC1.
What is the InChIKey of (3S)-N-[[7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide?
The InChIKey is VIDPYZJWXTZZGJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-16(2)18-5-3-17(4-6-18)14-26-9-7-20-24-25-21(27(20)11-10-26)13-23-22(28)19-8-12-29-15-19/h3,18-19H,1,4-15H2,2H3,(H,23,28)/t18-,19+/m1/s1.
What are the key properties of (3S)-N-[[7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide?
(3S)-N-[[7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 42247656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).