[4-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone

C38H42N6O2 — CID 4728760

IUPAC[4-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone
SMILESCC12CCC(C(=O)N3CCN(C(=O)C45CCC(C)(c6nc7ccccc7nc64)C5(C)C)CC3)(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C38H42N6O2/c1-33(2)35(5)15-17-37(33,29-27(35)39-23-11-7-9-13-25(23)41-29)31(45)43-19-21-44(22-20-43)32(46)38-18-16-36(6,34(38,3)4)28-30(38)42-26-14-10-8-12-24(26)40-28/h7-14H,15-22H2,1-6H3
InChIKeyASHROLQXBQXUJI-UHFFFAOYSA-N
MW614.79 g/mol
LogP5.60
Rot. Bonds2

About [4-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone

[4-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone (PubChem CID 4728760) has the molecular formula C38H42N6O2 and a molecular weight of 614.79 g/mol. Its IUPAC name is [4-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone.

Molecular Properties

Compound Name[4-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone
PubChem CID4728760
Molecular FormulaC38H42N6O2
Molecular Weight614.79 g/mol
Exact Mass614.34
IUPAC Name[4-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone
SMILESCC12CCC(C(=O)N3CCN(C(=O)C45CCC(C)(c6nc7ccccc7nc64)C5(C)C)CC3)(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C38H42N6O2/c1-33(2)35(5)15-17-37(33,29-27(35)39-23-11-7-9-13-25(23)41-29)31(45)43-19-21-44(22-20-43)32(46)38-18-16-36(6,34(38,3)4)28-30(38)42-26-14-10-8-12-24(26)40-28/h7-14H,15-22H2,1-6H3
InChIKeyASHROLQXBQXUJI-UHFFFAOYSA-N
XLogP5.60
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone?
The IUPAC name of [4-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone (CID 4728760) is [4-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone.
What is the SMILES notation for [4-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone?
The canonical SMILES for [4-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone is CC12CCC(C(=O)N3CCN(C(=O)C45CCC(C)(c6nc7ccccc7nc64)C5(C)C)CC3)(c3nc4ccccc4nc31)C2(C)C.
What is the InChIKey of [4-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone?
The InChIKey is ASHROLQXBQXUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N6O2/c1-33(2)35(5)15-17-37(33,29-27(35)39-23-11-7-9-13-25(23)41-29)31(45)43-19-21-44(22-20-43)32(46)38-18-16-36(6,34(38,3)4)28-30(38)42-26-14-10-8-12-24(26)40-28/h7-14H,15-22H2,1-6H3.
What are the key properties of [4-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone?
[4-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone has a molecular weight of 614.79 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbonyl)piperazin-1-yl]-(12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl)methanone is sourced from PubChem (CID 4728760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).