6-butan-2-yl-N,10,14,21,21-pentamethyl-N-(2-methylphenyl)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaen-7-amine

C35H41N3 — CID 145449546

IUPAC6-butan-2-yl-N,10,14,21,21-pentamethyl-N-(2-methylphenyl)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaen-7-amine
SMILESCCC(C)c1cc2c3cc4c(cc3n(C)c2cc1N(C)c1ccccc1C)N(C)C1=C(CCC=C1)C4(C)C
InChIInChI=1S/C35H41N3/c1-9-22(2)24-18-25-26-19-28-34(37(7)30-17-13-11-15-27(30)35(28,4)5)21-33(26)38(8)32(25)20-31(24)36(6)29-16-12-10-14-23(29)3/h10,12-14,16-22H,9,11,15H2,1-8H3
InChIKeyMUCWBMYFGFDVEV-UHFFFAOYSA-N
MW503.73 g/mol
LogP9.25
Rot. Bonds4

About 6-butan-2-yl-N,10,14,21,21-pentamethyl-N-(2-methylphenyl)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaen-7-amine

6-butan-2-yl-N,10,14,21,21-pentamethyl-N-(2-methylphenyl)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaen-7-amine (PubChem CID 145449546) has the molecular formula C35H41N3 and a molecular weight of 503.73 g/mol. Its IUPAC name is 6-butan-2-yl-N,10,14,21,21-pentamethyl-N-(2-methylphenyl)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaen-7-amine.

Molecular Properties

Compound Name6-butan-2-yl-N,10,14,21,21-pentamethyl-N-(2-methylphenyl)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaen-7-amine
PubChem CID145449546
Molecular FormulaC35H41N3
Molecular Weight503.73 g/mol
Exact Mass503.33
IUPAC Name6-butan-2-yl-N,10,14,21,21-pentamethyl-N-(2-methylphenyl)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaen-7-amine
SMILESCCC(C)c1cc2c3cc4c(cc3n(C)c2cc1N(C)c1ccccc1C)N(C)C1=C(CCC=C1)C4(C)C
InChIInChI=1S/C35H41N3/c1-9-22(2)24-18-25-26-19-28-34(37(7)30-17-13-11-15-27(30)35(28,4)5)21-33(26)38(8)32(25)20-31(24)36(6)29-16-12-10-14-23(29)3/h10,12-14,16-22H,9,11,15H2,1-8H3
InChIKeyMUCWBMYFGFDVEV-UHFFFAOYSA-N
XLogP9.25
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-butan-2-yl-N,10,14,21,21-pentamethyl-N-(2-methylphenyl)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-butan-2-yl-N,10,14,21,21-pentamethyl-N-(2-methylphenyl)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaen-7-amine?
The IUPAC name of 6-butan-2-yl-N,10,14,21,21-pentamethyl-N-(2-methylphenyl)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaen-7-amine (CID 145449546) is 6-butan-2-yl-N,10,14,21,21-pentamethyl-N-(2-methylphenyl)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaen-7-amine.
What is the SMILES notation for 6-butan-2-yl-N,10,14,21,21-pentamethyl-N-(2-methylphenyl)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaen-7-amine?
The canonical SMILES for 6-butan-2-yl-N,10,14,21,21-pentamethyl-N-(2-methylphenyl)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaen-7-amine is CCC(C)c1cc2c3cc4c(cc3n(C)c2cc1N(C)c1ccccc1C)N(C)C1=C(CCC=C1)C4(C)C.
What is the InChIKey of 6-butan-2-yl-N,10,14,21,21-pentamethyl-N-(2-methylphenyl)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaen-7-amine?
The InChIKey is MUCWBMYFGFDVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3/c1-9-22(2)24-18-25-26-19-28-34(37(7)30-17-13-11-15-27(30)35(28,4)5)21-33(26)38(8)32(25)20-31(24)36(6)29-16-12-10-14-23(29)3/h10,12-14,16-22H,9,11,15H2,1-8H3.
What are the key properties of 6-butan-2-yl-N,10,14,21,21-pentamethyl-N-(2-methylphenyl)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaen-7-amine?
6-butan-2-yl-N,10,14,21,21-pentamethyl-N-(2-methylphenyl)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaen-7-amine has a molecular weight of 503.73 g/mol, XLogP of 9.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-N,10,14,21,21-pentamethyl-N-(2-methylphenyl)-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16-octaen-7-amine is sourced from PubChem (CID 145449546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).