(5aR)-8,9-dimethyl-1,2,5,5a-tetrahydropyrido[1,2-b]diazepin-3-amine

C11H17N3 — CID 126627429

IUPAC(5aR)-8,9-dimethyl-1,2,5,5a-tetrahydropyrido[1,2-b]diazepin-3-amine
SMILESCC1=C(C)N2NCC(N)=CC[C@@H]2C=C1
InChIInChI=1S/C11H17N3/c1-8-3-5-11-6-4-10(12)7-13-14(11)9(8)2/h3-5,11,13H,6-7,12H2,1-2H3/t11-/m0/s1
InChIKeyXVPUFUQGTFSJCZ-NSHDSACASA-N
MW191.28 g/mol
LogP1.27
Rot. Bonds

About (5aR)-8,9-dimethyl-1,2,5,5a-tetrahydropyrido[1,2-b]diazepin-3-amine

(5aR)-8,9-dimethyl-1,2,5,5a-tetrahydropyrido[1,2-b]diazepin-3-amine (PubChem CID 126627429) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is (5aR)-8,9-dimethyl-1,2,5,5a-tetrahydropyrido[1,2-b]diazepin-3-amine.

Molecular Properties

Compound Name(5aR)-8,9-dimethyl-1,2,5,5a-tetrahydropyrido[1,2-b]diazepin-3-amine
PubChem CID126627429
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name(5aR)-8,9-dimethyl-1,2,5,5a-tetrahydropyrido[1,2-b]diazepin-3-amine
SMILESCC1=C(C)N2NCC(N)=CC[C@@H]2C=C1
InChIInChI=1S/C11H17N3/c1-8-3-5-11-6-4-10(12)7-13-14(11)9(8)2/h3-5,11,13H,6-7,12H2,1-2H3/t11-/m0/s1
InChIKeyXVPUFUQGTFSJCZ-NSHDSACASA-N
XLogP1.27
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aR)-8,9-dimethyl-1,2,5,5a-tetrahydropyrido[1,2-b]diazepin-3-amine?
The IUPAC name of (5aR)-8,9-dimethyl-1,2,5,5a-tetrahydropyrido[1,2-b]diazepin-3-amine (CID 126627429) is (5aR)-8,9-dimethyl-1,2,5,5a-tetrahydropyrido[1,2-b]diazepin-3-amine.
What is the SMILES notation for (5aR)-8,9-dimethyl-1,2,5,5a-tetrahydropyrido[1,2-b]diazepin-3-amine?
The canonical SMILES for (5aR)-8,9-dimethyl-1,2,5,5a-tetrahydropyrido[1,2-b]diazepin-3-amine is CC1=C(C)N2NCC(N)=CC[C@@H]2C=C1.
What is the InChIKey of (5aR)-8,9-dimethyl-1,2,5,5a-tetrahydropyrido[1,2-b]diazepin-3-amine?
The InChIKey is XVPUFUQGTFSJCZ-NSHDSACASA-N. The full InChI is InChI=1S/C11H17N3/c1-8-3-5-11-6-4-10(12)7-13-14(11)9(8)2/h3-5,11,13H,6-7,12H2,1-2H3/t11-/m0/s1.
What are the key properties of (5aR)-8,9-dimethyl-1,2,5,5a-tetrahydropyrido[1,2-b]diazepin-3-amine?
(5aR)-8,9-dimethyl-1,2,5,5a-tetrahydropyrido[1,2-b]diazepin-3-amine has a molecular weight of 191.28 g/mol, XLogP of 1.27, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-8,9-dimethyl-1,2,5,5a-tetrahydropyrido[1,2-b]diazepin-3-amine is sourced from PubChem (CID 126627429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).