4-(2-ethyl-2-methylbutyl)-17-(2-propylcyclopropyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene

C32H36N2 — CID 135247173

IUPAC4-(2-ethyl-2-methylbutyl)-17-(2-propylcyclopropyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
SMILESCCCC1CC1c1ccc2nc3c4cc(CC(C)(CC)CC)ccc4c4ccccc4n3c2c1
InChIInChI=1S/C32H36N2/c1-5-10-22-18-26(22)23-14-16-28-30(19-23)34-29-12-9-8-11-25(29)24-15-13-21(17-27(24)31(34)33-28)20-32(4,6-2)7-3/h8-9,11-17,19,22,26H,5-7,10,18,20H2,1-4H3
InChIKeyNATHKGYUXHTQKI-UHFFFAOYSA-N
MW448.65 g/mol
LogP9.07
Rot. Bonds7

About 4-(2-ethyl-2-methylbutyl)-17-(2-propylcyclopropyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene

4-(2-ethyl-2-methylbutyl)-17-(2-propylcyclopropyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene (PubChem CID 135247173) has the molecular formula C32H36N2 and a molecular weight of 448.65 g/mol. Its IUPAC name is 4-(2-ethyl-2-methylbutyl)-17-(2-propylcyclopropyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name4-(2-ethyl-2-methylbutyl)-17-(2-propylcyclopropyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
PubChem CID135247173
Molecular FormulaC32H36N2
Molecular Weight448.65 g/mol
Exact Mass448.29
IUPAC Name4-(2-ethyl-2-methylbutyl)-17-(2-propylcyclopropyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
SMILESCCCC1CC1c1ccc2nc3c4cc(CC(C)(CC)CC)ccc4c4ccccc4n3c2c1
InChIInChI=1S/C32H36N2/c1-5-10-22-18-26(22)23-14-16-28-30(19-23)34-29-12-9-8-11-25(29)24-15-13-21(17-27(24)31(34)33-28)20-32(4,6-2)7-3/h8-9,11-17,19,22,26H,5-7,10,18,20H2,1-4H3
InChIKeyNATHKGYUXHTQKI-UHFFFAOYSA-N
XLogP9.07
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-2-methylbutyl)-17-(2-propylcyclopropyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The IUPAC name of 4-(2-ethyl-2-methylbutyl)-17-(2-propylcyclopropyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene (CID 135247173) is 4-(2-ethyl-2-methylbutyl)-17-(2-propylcyclopropyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 4-(2-ethyl-2-methylbutyl)-17-(2-propylcyclopropyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 4-(2-ethyl-2-methylbutyl)-17-(2-propylcyclopropyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene is CCCC1CC1c1ccc2nc3c4cc(CC(C)(CC)CC)ccc4c4ccccc4n3c2c1.
What is the InChIKey of 4-(2-ethyl-2-methylbutyl)-17-(2-propylcyclopropyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The InChIKey is NATHKGYUXHTQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2/c1-5-10-22-18-26(22)23-14-16-28-30(19-23)34-29-12-9-8-11-25(29)24-15-13-21(17-27(24)31(34)33-28)20-32(4,6-2)7-3/h8-9,11-17,19,22,26H,5-7,10,18,20H2,1-4H3.
What are the key properties of 4-(2-ethyl-2-methylbutyl)-17-(2-propylcyclopropyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
4-(2-ethyl-2-methylbutyl)-17-(2-propylcyclopropyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene has a molecular weight of 448.65 g/mol, XLogP of 9.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-2-methylbutyl)-17-(2-propylcyclopropyl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 135247173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).