(1S,11S)-7,7,11,13,13-pentamethyl-2,4-diazatetracyclo[7.5.1.11,11.05,15]hexadeca-2,5(15),9-trien-3-amine

C19H29N3 — CID 99645025

IUPAC(1S,11S)-7,7,11,13,13-pentamethyl-2,4-diazatetracyclo[7.5.1.11,11.05,15]hexadeca-2,5(15),9-trien-3-amine
SMILESCC1(C)CC2=C[C@@]3(C)CC(C)(C)C[C@@]4(C3)N=C(N)NC(=C24)C1
InChIInChI=1S/C19H29N3/c1-16(2)6-12-7-18(5)9-17(3,4)10-19(11-18)14(12)13(8-16)21-15(20)22-19/h7H,6,8-11H2,1-5H3,(H3,20,21,22)/t18-,19-/m0/s1
InChIKeyVWBUZIGZZIPNTK-OALUTQOASA-N
MW299.46 g/mol
LogP3.87
Rot. Bonds

About (1S,11S)-7,7,11,13,13-pentamethyl-2,4-diazatetracyclo[7.5.1.11,11.05,15]hexadeca-2,5(15),9-trien-3-amine

(1S,11S)-7,7,11,13,13-pentamethyl-2,4-diazatetracyclo[7.5.1.11,11.05,15]hexadeca-2,5(15),9-trien-3-amine (PubChem CID 99645025) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is (1S,11S)-7,7,11,13,13-pentamethyl-2,4-diazatetracyclo[7.5.1.11,11.05,15]hexadeca-2,5(15),9-trien-3-amine.

Molecular Properties

Compound Name(1S,11S)-7,7,11,13,13-pentamethyl-2,4-diazatetracyclo[7.5.1.11,11.05,15]hexadeca-2,5(15),9-trien-3-amine
PubChem CID99645025
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC Name(1S,11S)-7,7,11,13,13-pentamethyl-2,4-diazatetracyclo[7.5.1.11,11.05,15]hexadeca-2,5(15),9-trien-3-amine
SMILESCC1(C)CC2=C[C@@]3(C)CC(C)(C)C[C@@]4(C3)N=C(N)NC(=C24)C1
InChIInChI=1S/C19H29N3/c1-16(2)6-12-7-18(5)9-17(3,4)10-19(11-18)14(12)13(8-16)21-15(20)22-19/h7H,6,8-11H2,1-5H3,(H3,20,21,22)/t18-,19-/m0/s1
InChIKeyVWBUZIGZZIPNTK-OALUTQOASA-N
XLogP3.87
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,11S)-7,7,11,13,13-pentamethyl-2,4-diazatetracyclo[7.5.1.11,11.05,15]hexadeca-2,5(15),9-trien-3-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,11S)-7,7,11,13,13-pentamethyl-2,4-diazatetracyclo[7.5.1.11,11.05,15]hexadeca-2,5(15),9-trien-3-amine?
The IUPAC name of (1S,11S)-7,7,11,13,13-pentamethyl-2,4-diazatetracyclo[7.5.1.11,11.05,15]hexadeca-2,5(15),9-trien-3-amine (CID 99645025) is (1S,11S)-7,7,11,13,13-pentamethyl-2,4-diazatetracyclo[7.5.1.11,11.05,15]hexadeca-2,5(15),9-trien-3-amine.
What is the SMILES notation for (1S,11S)-7,7,11,13,13-pentamethyl-2,4-diazatetracyclo[7.5.1.11,11.05,15]hexadeca-2,5(15),9-trien-3-amine?
The canonical SMILES for (1S,11S)-7,7,11,13,13-pentamethyl-2,4-diazatetracyclo[7.5.1.11,11.05,15]hexadeca-2,5(15),9-trien-3-amine is CC1(C)CC2=C[C@@]3(C)CC(C)(C)C[C@@]4(C3)N=C(N)NC(=C24)C1.
What is the InChIKey of (1S,11S)-7,7,11,13,13-pentamethyl-2,4-diazatetracyclo[7.5.1.11,11.05,15]hexadeca-2,5(15),9-trien-3-amine?
The InChIKey is VWBUZIGZZIPNTK-OALUTQOASA-N. The full InChI is InChI=1S/C19H29N3/c1-16(2)6-12-7-18(5)9-17(3,4)10-19(11-18)14(12)13(8-16)21-15(20)22-19/h7H,6,8-11H2,1-5H3,(H3,20,21,22)/t18-,19-/m0/s1.
What are the key properties of (1S,11S)-7,7,11,13,13-pentamethyl-2,4-diazatetracyclo[7.5.1.11,11.05,15]hexadeca-2,5(15),9-trien-3-amine?
(1S,11S)-7,7,11,13,13-pentamethyl-2,4-diazatetracyclo[7.5.1.11,11.05,15]hexadeca-2,5(15),9-trien-3-amine has a molecular weight of 299.46 g/mol, XLogP of 3.87, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-7,7,11,13,13-pentamethyl-2,4-diazatetracyclo[7.5.1.11,11.05,15]hexadeca-2,5(15),9-trien-3-amine is sourced from PubChem (CID 99645025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).