(1R,11R)-5-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one

C25H23N5O — CID 177154551

IUPAC(1R,11R)-5-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
SMILESC#Cc1cccc2c1[C@H]1C[C@@H](NC2=O)c2nc3ccc(C(=C/N)/C=N/C(C)C)cc3n21
InChIInChI=1S/C25H23N5O/c1-4-15-6-5-7-18-23(15)22-11-20(29-25(18)31)24-28-19-9-8-16(10-21(19)30(22)24)17(12-26)13-27-14(2)3/h1,5-10,12-14,20,22H,11,26H2,2-3H3,(H,29,31)/b17-12+,27-13+/t20-,22-/m1/s1
InChIKeyCPIKGZVQWURQOP-ALSAVDLESA-N
MW409.49 g/mol
LogP3.57
Rot. Bonds3

About (1R,11R)-5-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one

(1R,11R)-5-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one (PubChem CID 177154551) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is (1R,11R)-5-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one.

Molecular Properties

Compound Name(1R,11R)-5-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
PubChem CID177154551
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name(1R,11R)-5-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
SMILESC#Cc1cccc2c1[C@H]1C[C@@H](NC2=O)c2nc3ccc(C(=C/N)/C=N/C(C)C)cc3n21
InChIInChI=1S/C25H23N5O/c1-4-15-6-5-7-18-23(15)22-11-20(29-25(18)31)24-28-19-9-8-16(10-21(19)30(22)24)17(12-26)13-27-14(2)3/h1,5-10,12-14,20,22H,11,26H2,2-3H3,(H,29,31)/b17-12+,27-13+/t20-,22-/m1/s1
InChIKeyCPIKGZVQWURQOP-ALSAVDLESA-N
XLogP3.57
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,11R)-5-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one with MolForge

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Related Compounds

(1R,11R)-5-[4-(aminomethyl)phenyl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 177154610
18-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one
CID 121256585
(1R,11R)-18-cyclopropyl-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039369
(1R,11S)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643536
(1R,11R)-18-(difluoromethoxy)-5-(4-dimethylphosphoryl-3,5-difluorophenyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171643837
(1R,11R)-18-(difluoromethoxy)-5-(2-oxo-1H-pyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 121256552
18-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 121256542
5-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 121256614
(1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 166711316
(1R,11R)-17-chloro-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one
CID 172680116
(1R,11R)-17-(difluoromethoxy)-18-[6-(2-hydroxypropanoyl)-2-pyridinyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one
CID 172784130
(1R,11R)-16-(difluoromethoxy)-17-[4-(difluoromethyl)-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-18-fluoro-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one
CID 172837686

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-5-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?
The IUPAC name of (1R,11R)-5-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one (CID 177154551) is (1R,11R)-5-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one.
What is the SMILES notation for (1R,11R)-5-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?
The canonical SMILES for (1R,11R)-5-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one is C#Cc1cccc2c1[C@H]1C[C@@H](NC2=O)c2nc3ccc(C(=C/N)/C=N/C(C)C)cc3n21.
What is the InChIKey of (1R,11R)-5-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?
The InChIKey is CPIKGZVQWURQOP-ALSAVDLESA-N. The full InChI is InChI=1S/C25H23N5O/c1-4-15-6-5-7-18-23(15)22-11-20(29-25(18)31)24-28-19-9-8-16(10-21(19)30(22)24)17(12-26)13-27-14(2)3/h1,5-10,12-14,20,22H,11,26H2,2-3H3,(H,29,31)/b17-12+,27-13+/t20-,22-/m1/s1.
What are the key properties of (1R,11R)-5-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?
(1R,11R)-5-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one has a molecular weight of 409.49 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-5-[(Z)-1-amino-3-propan-2-yliminoprop-1-en-2-yl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one is sourced from PubChem (CID 177154551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).