4-[4-(3-amino-3-methylbutyl)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-[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

C52H54N10O2 — CID 158833035

IUPAC4-[4-(3-amino-3-methylbutyl)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-[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
SMILESCC(C)(N)C#Cc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CC2)C3)cc1.CC(C)(N)CCc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CC2)C3)cc1
InChIInChI=1S/C26H29N5O.C26H25N5O/c2*1-25(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/h3-6,13-14H,7-12,15,27H2,1-2H3,(H,29,32);3-6,13-14H,7-8,11-12,15,27H2,1-2H3,(H,29,32)
InChIKeyIXHBPLBMQZEOMX-UHFFFAOYSA-N
MW851.07 g/mol
LogP6.73
Rot. Bonds5

About 4-[4-(3-amino-3-methylbutyl)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-[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-[4-(3-amino-3-methylbutyl)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-[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 (PubChem CID 158833035) has the molecular formula C52H54N10O2 and a molecular weight of 851.07 g/mol. Its IUPAC name is 4-[4-(3-amino-3-methylbutyl)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-[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.

Molecular Properties

Compound Name4-[4-(3-amino-3-methylbutyl)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-[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
PubChem CID158833035
Molecular FormulaC52H54N10O2
Molecular Weight851.07 g/mol
Exact Mass850.44
IUPAC Name4-[4-(3-amino-3-methylbutyl)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-[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
SMILESCC(C)(N)C#Cc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CC2)C3)cc1.CC(C)(N)CCc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CC2)C3)cc1
InChIInChI=1S/C26H29N5O.C26H25N5O/c2*1-25(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/h3-6,13-14H,7-12,15,27H2,1-2H3,(H,29,32);3-6,13-14H,7-8,11-12,15,27H2,1-2H3,(H,29,32)
InChIKeyIXHBPLBMQZEOMX-UHFFFAOYSA-N
XLogP6.73
TPSA171.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.07
LogP ≤ 56.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-(3-amino-3-methylbutyl)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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-amino-3-methylbutyl)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-[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?
The IUPAC name of 4-[4-(3-amino-3-methylbutyl)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-[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 (CID 158833035) is 4-[4-(3-amino-3-methylbutyl)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-[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.
What is the SMILES notation for 4-[4-(3-amino-3-methylbutyl)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-[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?
The canonical SMILES for 4-[4-(3-amino-3-methylbutyl)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-[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 is CC(C)(N)C#Cc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CC2)C3)cc1.CC(C)(N)CCc1ccc(-c2cc3c(cn2)CCc2c-3nn3c2C(=O)NC2(CC2)C3)cc1.
What is the InChIKey of 4-[4-(3-amino-3-methylbutyl)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-[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?
The InChIKey is IXHBPLBMQZEOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O.C26H25N5O/c2*1-25(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/h3-6,13-14H,7-12,15,27H2,1-2H3,(H,29,32);3-6,13-14H,7-8,11-12,15,27H2,1-2H3,(H,29,32).
What are the key properties of 4-[4-(3-amino-3-methylbutyl)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-[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-[4-(3-amino-3-methylbutyl)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-[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 has a molecular weight of 851.07 g/mol, XLogP of 6.73, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-amino-3-methylbutyl)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-[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 is sourced from PubChem (CID 158833035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).