[4-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)piperazin-1-yl]-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone

C42H50N6O2 — CID 3268282

IUPAC[4-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)piperazin-1-yl]-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
SMILESCc1cc2nc3c(nc2cc1C)C1(C(=O)N2CCN(C(=O)C45CCC(C)(c6nc7cc(C)c(C)cc7nc64)C5(C)C)CC2)CCC3(C)C1(C)C
InChIInChI=1S/C42H50N6O2/c1-23-19-27-29(21-25(23)3)45-33-31(43-27)39(9)11-13-41(33,37(39,5)6)35(49)47-15-17-48(18-16-47)36(50)42-14-12-40(10,38(42,7)8)32-34(42)46-30-22-26(4)24(2)20-28(30)44-32/h19-22H,11-18H2,1-10H3
InChIKeyWKYDKUGABFYNSZ-UHFFFAOYSA-N
MW670.90 g/mol
LogP6.84
Rot. Bonds2

About [4-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)piperazin-1-yl]-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone

[4-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)piperazin-1-yl]-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone (PubChem CID 3268282) has the molecular formula C42H50N6O2 and a molecular weight of 670.90 g/mol. Its IUPAC name is [4-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)piperazin-1-yl]-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone.

Molecular Properties

Compound Name[4-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)piperazin-1-yl]-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
PubChem CID3268282
Molecular FormulaC42H50N6O2
Molecular Weight670.90 g/mol
Exact Mass670.40
IUPAC Name[4-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)piperazin-1-yl]-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone
SMILESCc1cc2nc3c(nc2cc1C)C1(C(=O)N2CCN(C(=O)C45CCC(C)(c6nc7cc(C)c(C)cc7nc64)C5(C)C)CC2)CCC3(C)C1(C)C
InChIInChI=1S/C42H50N6O2/c1-23-19-27-29(21-25(23)3)45-33-31(43-27)39(9)11-13-41(33,37(39,5)6)35(49)47-15-17-48(18-16-47)36(50)42-14-12-40(10,38(42,7)8)32-34(42)46-30-22-26(4)24(2)20-28(30)44-32/h19-22H,11-18H2,1-10H3
InChIKeyWKYDKUGABFYNSZ-UHFFFAOYSA-N
XLogP6.84
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.90
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)piperazin-1-yl]-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)piperazin-1-yl]-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?
The IUPAC name of [4-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)piperazin-1-yl]-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone (CID 3268282) is [4-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)piperazin-1-yl]-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone.
What is the SMILES notation for [4-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)piperazin-1-yl]-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?
The canonical SMILES for [4-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)piperazin-1-yl]-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone is Cc1cc2nc3c(nc2cc1C)C1(C(=O)N2CCN(C(=O)C45CCC(C)(c6nc7cc(C)c(C)cc7nc64)C5(C)C)CC2)CCC3(C)C1(C)C.
What is the InChIKey of [4-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)piperazin-1-yl]-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?
The InChIKey is WKYDKUGABFYNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N6O2/c1-23-19-27-29(21-25(23)3)45-33-31(43-27)39(9)11-13-41(33,37(39,5)6)35(49)47-15-17-48(18-16-47)36(50)42-14-12-40(10,38(42,7)8)32-34(42)46-30-22-26(4)24(2)20-28(30)44-32/h19-22H,11-18H2,1-10H3.
What are the key properties of [4-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)piperazin-1-yl]-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone?
[4-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)piperazin-1-yl]-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone has a molecular weight of 670.90 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbonyl)piperazin-1-yl]-(6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaen-1-yl)methanone is sourced from PubChem (CID 3268282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).