4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one;4-chlorospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one

C41H38ClN9O2 — CID 159756018

IUPAC4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one;4-chlorospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one
SMILESCC(C)(N)C#Cc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CC2)C3)cc1.O=C1NC2(CC2)Cn2nc3c(c21)CCc1cnc(Cl)cc1-3
InChIInChI=1S/C26H25N5O.C15H13ClN4O/c1-25(2,27)10-9-16-3-5-17(6-4-16)21-13-20-18(14-28-21)7-8-19-22(20)30-31-15-26(11-12-26)29-24(32)23(19)31;16-11-5-10-8(6-17-11)1-2-9-12(10)19-20-7-15(3-4-15)18-14(21)13(9)20/h3-6,13-14H,7-8,11-12,15,27H2,1-2H3,(H,29,32);5-6H,1-4,7H2,(H,18,21)
InChIKeyNEGTZIQENNLYCS-UHFFFAOYSA-N
MW724.27 g/mol
LogP5.05
Rot. Bonds1

About 4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one;4-chlorospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one

4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one;4-chlorospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one (PubChem CID 159756018) has the molecular formula C41H38ClN9O2 and a molecular weight of 724.27 g/mol. Its IUPAC name is 4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one;4-chlorospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one.

Molecular Properties

Compound Name4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one;4-chlorospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one
PubChem CID159756018
Molecular FormulaC41H38ClN9O2
Molecular Weight724.27 g/mol
Exact Mass723.28
IUPAC Name4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one;4-chlorospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one
SMILESCC(C)(N)C#Cc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CC2)C3)cc1.O=C1NC2(CC2)Cn2nc3c(c21)CCc1cnc(Cl)cc1-3
InChIInChI=1S/C26H25N5O.C15H13ClN4O/c1-25(2,27)10-9-16-3-5-17(6-4-16)21-13-20-18(14-28-21)7-8-19-22(20)30-31-15-26(11-12-26)29-24(32)23(19)31;16-11-5-10-8(6-17-11)1-2-9-12(10)19-20-7-15(3-4-15)18-14(21)13(9)20/h3-6,13-14H,7-8,11-12,15,27H2,1-2H3,(H,29,32);5-6H,1-4,7H2,(H,18,21)
InChIKeyNEGTZIQENNLYCS-UHFFFAOYSA-N
XLogP5.05
TPSA145.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.27
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one;4-chlorospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one;4-chlorospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one?
The IUPAC name of 4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one;4-chlorospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one (CID 159756018) is 4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one;4-chlorospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one.
What is the SMILES notation for 4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one;4-chlorospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one?
The canonical SMILES for 4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one;4-chlorospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one is CC(C)(N)C#Cc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CC2)C3)cc1.O=C1NC2(CC2)Cn2nc3c(c21)CCc1cnc(Cl)cc1-3.
What is the InChIKey of 4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one;4-chlorospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one?
The InChIKey is NEGTZIQENNLYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O.C15H13ClN4O/c1-25(2,27)10-9-16-3-5-17(6-4-16)21-13-20-18(14-28-21)7-8-19-22(20)30-31-15-26(11-12-26)29-24(32)23(19)31;16-11-5-10-8(6-17-11)1-2-9-12(10)19-20-7-15(3-4-15)18-14(21)13(9)20/h3-6,13-14H,7-8,11-12,15,27H2,1-2H3,(H,29,32);5-6H,1-4,7H2,(H,18,21).
What are the key properties of 4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one;4-chlorospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one?
4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one;4-chlorospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one has a molecular weight of 724.27 g/mol, XLogP of 5.05, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-amino-3-methylbut-1-ynyl)phenyl]spiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one;4-chlorospiro[5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,10-pentaene-14,1'-cyclopropane]-12-one is sourced from PubChem (CID 159756018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).