5-[(2-methyldiazet-1-yl)methyl]-2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine

C27H35N3 — CID 142996493

IUPAC5-[(2-methyldiazet-1-yl)methyl]-2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine
SMILESCc1cc2c(cc1C1(c3ccc(Cn4ccn4C)cn3)CC1)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H35N3/c1-19-15-22-23(26(4,5)10-9-25(22,2)3)16-21(19)27(11-12-27)24-8-7-20(17-28-24)18-30-14-13-29(30)6/h7-8,13-17H,9-12,18H2,1-6H3
InChIKeyROCQLBIKDKIRFZ-UHFFFAOYSA-N
MW401.60 g/mol
LogP6.01
Rot. Bonds4

About 5-[(2-methyldiazet-1-yl)methyl]-2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine

5-[(2-methyldiazet-1-yl)methyl]-2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine (PubChem CID 142996493) has the molecular formula C27H35N3 and a molecular weight of 401.60 g/mol. Its IUPAC name is 5-[(2-methyldiazet-1-yl)methyl]-2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine.

Molecular Properties

Compound Name5-[(2-methyldiazet-1-yl)methyl]-2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine
PubChem CID142996493
Molecular FormulaC27H35N3
Molecular Weight401.60 g/mol
Exact Mass401.28
IUPAC Name5-[(2-methyldiazet-1-yl)methyl]-2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine
SMILESCc1cc2c(cc1C1(c3ccc(Cn4ccn4C)cn3)CC1)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H35N3/c1-19-15-22-23(26(4,5)10-9-25(22,2)3)16-21(19)27(11-12-27)24-8-7-20(17-28-24)18-30-14-13-29(30)6/h7-8,13-17H,9-12,18H2,1-6H3
InChIKeyROCQLBIKDKIRFZ-UHFFFAOYSA-N
XLogP6.01
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyldiazet-1-yl)methyl]-2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine?
The IUPAC name of 5-[(2-methyldiazet-1-yl)methyl]-2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine (CID 142996493) is 5-[(2-methyldiazet-1-yl)methyl]-2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine.
What is the SMILES notation for 5-[(2-methyldiazet-1-yl)methyl]-2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine?
The canonical SMILES for 5-[(2-methyldiazet-1-yl)methyl]-2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine is Cc1cc2c(cc1C1(c3ccc(Cn4ccn4C)cn3)CC1)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[(2-methyldiazet-1-yl)methyl]-2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine?
The InChIKey is ROCQLBIKDKIRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3/c1-19-15-22-23(26(4,5)10-9-25(22,2)3)16-21(19)27(11-12-27)24-8-7-20(17-28-24)18-30-14-13-29(30)6/h7-8,13-17H,9-12,18H2,1-6H3.
What are the key properties of 5-[(2-methyldiazet-1-yl)methyl]-2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine?
5-[(2-methyldiazet-1-yl)methyl]-2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine has a molecular weight of 401.60 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyldiazet-1-yl)methyl]-2-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine is sourced from PubChem (CID 142996493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).