methyl 3-[4-[2-[N-(1-aminoethylidene)-N'-propan-2-ylcarbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]-2-methylpropanoate

C25H31N7O3 — CID 123241929

IUPACmethyl 3-[4-[2-[N-(1-aminoethylidene)-N'-propan-2-ylcarbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cn1cc(-c2ccc3c(c2)OCCn2cc(C(=N/C(C)C)/N=C(\C)N)nc2-3)cn1
InChIInChI=1S/C25H31N7O3/c1-15(2)28-23(29-17(4)26)21-14-31-8-9-35-22-10-18(6-7-20(22)24(31)30-21)19-11-27-32(13-19)12-16(3)25(33)34-5/h6-7,10-11,13-16H,8-9,12H2,1-5H3,(H2,26,28,29)
InChIKeyKUMWZWLHSLXBOV-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.15
Rot. Bonds6

About methyl 3-[4-[2-[N-(1-aminoethylidene)-N'-propan-2-ylcarbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]-2-methylpropanoate

methyl 3-[4-[2-[N-(1-aminoethylidene)-N'-propan-2-ylcarbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]-2-methylpropanoate (PubChem CID 123241929) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is methyl 3-[4-[2-[N-(1-aminoethylidene)-N'-propan-2-ylcarbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-[N-(1-aminoethylidene)-N'-propan-2-ylcarbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]-2-methylpropanoate
PubChem CID123241929
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Namemethyl 3-[4-[2-[N-(1-aminoethylidene)-N'-propan-2-ylcarbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cn1cc(-c2ccc3c(c2)OCCn2cc(C(=N/C(C)C)/N=C(\C)N)nc2-3)cn1
InChIInChI=1S/C25H31N7O3/c1-15(2)28-23(29-17(4)26)21-14-31-8-9-35-22-10-18(6-7-20(22)24(31)30-21)19-11-27-32(13-19)12-16(3)25(33)34-5/h6-7,10-11,13-16H,8-9,12H2,1-5H3,(H2,26,28,29)
InChIKeyKUMWZWLHSLXBOV-UHFFFAOYSA-N
XLogP3.15
TPSA121.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[N-(1-aminoethylidene)-N'-propan-2-ylcarbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[4-[2-[N-(1-aminoethylidene)-N'-propan-2-ylcarbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]-2-methylpropanoate (CID 123241929) is methyl 3-[4-[2-[N-(1-aminoethylidene)-N'-propan-2-ylcarbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[4-[2-[N-(1-aminoethylidene)-N'-propan-2-ylcarbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[4-[2-[N-(1-aminoethylidene)-N'-propan-2-ylcarbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]-2-methylpropanoate is COC(=O)C(C)Cn1cc(-c2ccc3c(c2)OCCn2cc(C(=N/C(C)C)/N=C(\C)N)nc2-3)cn1.
What is the InChIKey of methyl 3-[4-[2-[N-(1-aminoethylidene)-N'-propan-2-ylcarbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]-2-methylpropanoate?
The InChIKey is KUMWZWLHSLXBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-15(2)28-23(29-17(4)26)21-14-31-8-9-35-22-10-18(6-7-20(22)24(31)30-21)19-11-27-32(13-19)12-16(3)25(33)34-5/h6-7,10-11,13-16H,8-9,12H2,1-5H3,(H2,26,28,29).
What are the key properties of methyl 3-[4-[2-[N-(1-aminoethylidene)-N'-propan-2-ylcarbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]-2-methylpropanoate?
methyl 3-[4-[2-[N-(1-aminoethylidene)-N'-propan-2-ylcarbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]-2-methylpropanoate has a molecular weight of 477.57 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-[N-(1-aminoethylidene)-N'-propan-2-ylcarbamimidoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]pyrazol-1-yl]-2-methylpropanoate is sourced from PubChem (CID 123241929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).