7-butan-2-yl-6-cyclopropyl-10-methyl-21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C32H30N2S — CID 145449842

IUPAC7-butan-2-yl-6-cyclopropyl-10-methyl-21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCCC(C)c1cc2c(cc1C1CC1)c1cc3c(cc1n2C)Sc1ccccc1N3c1ccccc1
InChIInChI=1S/C32H30N2S/c1-4-20(2)23-17-28-25(16-24(23)21-14-15-21)26-18-30-32(19-29(26)33(28)3)35-31-13-9-8-12-27(31)34(30)22-10-6-5-7-11-22/h5-13,16-21H,4,14-15H2,1-3H3
InChIKeyWZDAATPTQKINNL-UHFFFAOYSA-N
MW474.67 g/mol
LogP9.66
Rot. Bonds4

About 7-butan-2-yl-6-cyclopropyl-10-methyl-21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

7-butan-2-yl-6-cyclopropyl-10-methyl-21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 145449842) has the molecular formula C32H30N2S and a molecular weight of 474.67 g/mol. Its IUPAC name is 7-butan-2-yl-6-cyclopropyl-10-methyl-21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name7-butan-2-yl-6-cyclopropyl-10-methyl-21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
PubChem CID145449842
Molecular FormulaC32H30N2S
Molecular Weight474.67 g/mol
Exact Mass474.21
IUPAC Name7-butan-2-yl-6-cyclopropyl-10-methyl-21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
SMILESCCC(C)c1cc2c(cc1C1CC1)c1cc3c(cc1n2C)Sc1ccccc1N3c1ccccc1
InChIInChI=1S/C32H30N2S/c1-4-20(2)23-17-28-25(16-24(23)21-14-15-21)26-18-30-32(19-29(26)33(28)3)35-31-13-9-8-12-27(31)34(30)22-10-6-5-7-11-22/h5-13,16-21H,4,14-15H2,1-3H3
InChIKeyWZDAATPTQKINNL-UHFFFAOYSA-N
XLogP9.66
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-butan-2-yl-6-cyclopropyl-10-methyl-21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-6-cyclopropyl-10-methyl-21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The IUPAC name of 7-butan-2-yl-6-cyclopropyl-10-methyl-21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 145449842) is 7-butan-2-yl-6-cyclopropyl-10-methyl-21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.
What is the SMILES notation for 7-butan-2-yl-6-cyclopropyl-10-methyl-21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The canonical SMILES for 7-butan-2-yl-6-cyclopropyl-10-methyl-21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is CCC(C)c1cc2c(cc1C1CC1)c1cc3c(cc1n2C)Sc1ccccc1N3c1ccccc1.
What is the InChIKey of 7-butan-2-yl-6-cyclopropyl-10-methyl-21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
The InChIKey is WZDAATPTQKINNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2S/c1-4-20(2)23-17-28-25(16-24(23)21-14-15-21)26-18-30-32(19-29(26)33(28)3)35-31-13-9-8-12-27(31)34(30)22-10-6-5-7-11-22/h5-13,16-21H,4,14-15H2,1-3H3.
What are the key properties of 7-butan-2-yl-6-cyclopropyl-10-methyl-21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?
7-butan-2-yl-6-cyclopropyl-10-methyl-21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 474.67 g/mol, XLogP of 9.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-6-cyclopropyl-10-methyl-21-phenyl-14-thia-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 145449842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).