13,14-dibutyl-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),9,11,13,15(20),16,18-decaen-4-ol

C27H28N2O — CID 134271571

IUPAC13,14-dibutyl-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),9,11,13,15(20),16,18-decaen-4-ol
SMILESCCCCC1=C(CCCC)c2cccc3c4ccc(O)cc4n(c23)-c2ncccc21
InChIInChI=1S/C27H28N2O/c1-3-5-9-19-20(10-6-4-2)24-13-8-16-28-27(24)29-25-17-18(30)14-15-21(25)23-12-7-11-22(19)26(23)29/h7-8,11-17,30H,3-6,9-10H2,1-2H3
InChIKeyPHPYJHGEDPZCRL-UHFFFAOYSA-N
MW396.53 g/mol
LogP7.49
Rot. Bonds6

About 13,14-dibutyl-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),9,11,13,15(20),16,18-decaen-4-ol

13,14-dibutyl-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),9,11,13,15(20),16,18-decaen-4-ol (PubChem CID 134271571) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is 13,14-dibutyl-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),9,11,13,15(20),16,18-decaen-4-ol.

Molecular Properties

Compound Name13,14-dibutyl-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),9,11,13,15(20),16,18-decaen-4-ol
PubChem CID134271571
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name13,14-dibutyl-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),9,11,13,15(20),16,18-decaen-4-ol
SMILESCCCCC1=C(CCCC)c2cccc3c4ccc(O)cc4n(c23)-c2ncccc21
InChIInChI=1S/C27H28N2O/c1-3-5-9-19-20(10-6-4-2)24-13-8-16-28-27(24)29-25-17-18(30)14-15-21(25)23-12-7-11-22(19)26(23)29/h7-8,11-17,30H,3-6,9-10H2,1-2H3
InChIKeyPHPYJHGEDPZCRL-UHFFFAOYSA-N
XLogP7.49
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 13,14-dibutyl-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),9,11,13,15(20),16,18-decaen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,14-dibutyl-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),9,11,13,15(20),16,18-decaen-4-ol?
The IUPAC name of 13,14-dibutyl-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),9,11,13,15(20),16,18-decaen-4-ol (CID 134271571) is 13,14-dibutyl-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),9,11,13,15(20),16,18-decaen-4-ol.
What is the SMILES notation for 13,14-dibutyl-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),9,11,13,15(20),16,18-decaen-4-ol?
The canonical SMILES for 13,14-dibutyl-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),9,11,13,15(20),16,18-decaen-4-ol is CCCCC1=C(CCCC)c2cccc3c4ccc(O)cc4n(c23)-c2ncccc21.
What is the InChIKey of 13,14-dibutyl-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),9,11,13,15(20),16,18-decaen-4-ol?
The InChIKey is PHPYJHGEDPZCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O/c1-3-5-9-19-20(10-6-4-2)24-13-8-16-28-27(24)29-25-17-18(30)14-15-21(25)23-12-7-11-22(19)26(23)29/h7-8,11-17,30H,3-6,9-10H2,1-2H3.
What are the key properties of 13,14-dibutyl-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),9,11,13,15(20),16,18-decaen-4-ol?
13,14-dibutyl-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),9,11,13,15(20),16,18-decaen-4-ol has a molecular weight of 396.53 g/mol, XLogP of 7.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13,14-dibutyl-1,19-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),9,11,13,15(20),16,18-decaen-4-ol is sourced from PubChem (CID 134271571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).