methyl N-[[3-[[2-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate

C34H43N11O4 — CID 146367458

IUPACmethyl N-[[3-[[2-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
SMILESC/N=C/c1cnn2c(-c3cc(NC4CC(CNC(=O)OC)C4)c(-c4cn(C5CCC(NC(=O)N6CCOCC6)CC5)nn4)cn3)ccc2c1
InChIInChI=1S/C34H43N11O4/c1-35-17-23-15-27-7-8-32(45(27)38-19-23)30-16-29(39-25-13-22(14-25)18-37-34(47)48-2)28(20-36-30)31-21-44(42-41-31)26-5-3-24(4-6-26)40-33(46)43-9-11-49-12-10-43/h7-8,15-17,19-22,24-26H,3-6,9-14,18H2,1-2H3,(H,36,39)(H,37,47)(H,40,46)/b35-17+
InChIKeyRVAPNWZBTWDQQZ-XJECJHNESA-N
MW669.79 g/mol
LogP3.78
Rot. Bonds9

About methyl N-[[3-[[2-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate

methyl N-[[3-[[2-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (PubChem CID 146367458) has the molecular formula C34H43N11O4 and a molecular weight of 669.79 g/mol. Its IUPAC name is methyl N-[[3-[[2-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[3-[[2-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
PubChem CID146367458
Molecular FormulaC34H43N11O4
Molecular Weight669.79 g/mol
Exact Mass669.35
IUPAC Namemethyl N-[[3-[[2-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
SMILESC/N=C/c1cnn2c(-c3cc(NC4CC(CNC(=O)OC)C4)c(-c4cn(C5CCC(NC(=O)N6CCOCC6)CC5)nn4)cn3)ccc2c1
InChIInChI=1S/C34H43N11O4/c1-35-17-23-15-27-7-8-32(45(27)38-19-23)30-16-29(39-25-13-22(14-25)18-37-34(47)48-2)28(20-36-30)31-21-44(42-41-31)26-5-3-24(4-6-26)40-33(46)43-9-11-49-12-10-43/h7-8,15-17,19-22,24-26H,3-6,9-14,18H2,1-2H3,(H,36,39)(H,37,47)(H,40,46)/b35-17+
InChIKeyRVAPNWZBTWDQQZ-XJECJHNESA-N
XLogP3.78
TPSA165.19 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.79
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl N-[[3-[[2-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[[2-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?
The IUPAC name of methyl N-[[3-[[2-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (CID 146367458) is methyl N-[[3-[[2-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[3-[[2-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?
The canonical SMILES for methyl N-[[3-[[2-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is C/N=C/c1cnn2c(-c3cc(NC4CC(CNC(=O)OC)C4)c(-c4cn(C5CCC(NC(=O)N6CCOCC6)CC5)nn4)cn3)ccc2c1.
What is the InChIKey of methyl N-[[3-[[2-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?
The InChIKey is RVAPNWZBTWDQQZ-XJECJHNESA-N. The full InChI is InChI=1S/C34H43N11O4/c1-35-17-23-15-27-7-8-32(45(27)38-19-23)30-16-29(39-25-13-22(14-25)18-37-34(47)48-2)28(20-36-30)31-21-44(42-41-31)26-5-3-24(4-6-26)40-33(46)43-9-11-49-12-10-43/h7-8,15-17,19-22,24-26H,3-6,9-14,18H2,1-2H3,(H,36,39)(H,37,47)(H,40,46)/b35-17+.
What are the key properties of methyl N-[[3-[[2-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?
methyl N-[[3-[[2-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 669.79 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[3-[[2-[3-(methyliminomethyl)pyrrolo[1,2-b]pyridazin-7-yl]-5-[1-[4-(morpholine-4-carbonylamino)cyclohexyl]triazol-4-yl]-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 146367458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).