(1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene

C32H32Cl4N4 — CID 139080012

IUPAC(1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1nc3cc(Cl)c(Cl)cc3nc12.CC1(C)[C@@H]2CC[C@@]1(C)c1nc3cc(Cl)c(Cl)cc3nc12
InChIInChI=1S/2C16H16Cl2N2/c2*1-15(2)8-4-5-16(15,3)14-13(8)19-11-6-9(17)10(18)7-12(11)20-14/h2*6-8H,4-5H2,1-3H3/t2*8-,16+/m11/s1
InChIKeyMKMACTXCYJQQMO-RRSRSRPUSA-N
MW614.45 g/mol
LogP10.22
Rot. Bonds

About (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene

(1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene (PubChem CID 139080012) has the molecular formula C32H32Cl4N4 and a molecular weight of 614.45 g/mol. Its IUPAC name is (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene.

Molecular Properties

Compound Name(1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
PubChem CID139080012
Molecular FormulaC32H32Cl4N4
Molecular Weight614.45 g/mol
Exact Mass612.14
IUPAC Name(1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1nc3cc(Cl)c(Cl)cc3nc12.CC1(C)[C@@H]2CC[C@@]1(C)c1nc3cc(Cl)c(Cl)cc3nc12
InChIInChI=1S/2C16H16Cl2N2/c2*1-15(2)8-4-5-16(15,3)14-13(8)19-11-6-9(17)10(18)7-12(11)20-14/h2*6-8H,4-5H2,1-3H3/t2*8-,16+/m11/s1
InChIKeyMKMACTXCYJQQMO-RRSRSRPUSA-N
XLogP10.22
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.45
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene?
The IUPAC name of (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene (CID 139080012) is (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene.
What is the SMILES notation for (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene?
The canonical SMILES for (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene is CC1(C)[C@@H]2CC[C@@]1(C)c1nc3cc(Cl)c(Cl)cc3nc12.CC1(C)[C@@H]2CC[C@@]1(C)c1nc3cc(Cl)c(Cl)cc3nc12.
What is the InChIKey of (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene?
The InChIKey is MKMACTXCYJQQMO-RRSRSRPUSA-N. The full InChI is InChI=1S/2C16H16Cl2N2/c2*1-15(2)8-4-5-16(15,3)14-13(8)19-11-6-9(17)10(18)7-12(11)20-14/h2*6-8H,4-5H2,1-3H3/t2*8-,16+/m11/s1.
What are the key properties of (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene?
(1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene has a molecular weight of 614.45 g/mol, XLogP of 10.22, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-6,7-dichloro-1,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene is sourced from PubChem (CID 139080012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).