1-spiro[5,6a-dihydro-1H-benzo[h]quinazoline-6,4'-piperidine]-2-ylpropane-1,3-diamine

C19H27N5 — CID 87438544

IUPAC1-spiro[5,6a-dihydro-1H-benzo[h]quinazoline-6,4'-piperidine]-2-ylpropane-1,3-diamine
SMILESNCCC(N)C1=NC=C2CC3(CCNCC3)C3C=CC=CC3=C2N1
InChIInChI=1S/C19H27N5/c20-8-5-16(21)18-23-12-13-11-19(6-9-22-10-7-19)15-4-2-1-3-14(15)17(13)24-18/h1-4,12,15-16,22H,5-11,20-21H2,(H,23,24)
InChIKeyVUYCUJQDTGAMJB-UHFFFAOYSA-N
MW325.46 g/mol
LogP1.32
Rot. Bonds3

About 1-spiro[5,6a-dihydro-1H-benzo[h]quinazoline-6,4'-piperidine]-2-ylpropane-1,3-diamine

1-spiro[5,6a-dihydro-1H-benzo[h]quinazoline-6,4'-piperidine]-2-ylpropane-1,3-diamine (PubChem CID 87438544) has the molecular formula C19H27N5 and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-spiro[5,6a-dihydro-1H-benzo[h]quinazoline-6,4'-piperidine]-2-ylpropane-1,3-diamine.

Molecular Properties

Compound Name1-spiro[5,6a-dihydro-1H-benzo[h]quinazoline-6,4'-piperidine]-2-ylpropane-1,3-diamine
PubChem CID87438544
Molecular FormulaC19H27N5
Molecular Weight325.46 g/mol
Exact Mass325.23
IUPAC Name1-spiro[5,6a-dihydro-1H-benzo[h]quinazoline-6,4'-piperidine]-2-ylpropane-1,3-diamine
SMILESNCCC(N)C1=NC=C2CC3(CCNCC3)C3C=CC=CC3=C2N1
InChIInChI=1S/C19H27N5/c20-8-5-16(21)18-23-12-13-11-19(6-9-22-10-7-19)15-4-2-1-3-14(15)17(13)24-18/h1-4,12,15-16,22H,5-11,20-21H2,(H,23,24)
InChIKeyVUYCUJQDTGAMJB-UHFFFAOYSA-N
XLogP1.32
TPSA88.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-spiro[5,6a-dihydro-1H-benzo[h]quinazoline-6,4'-piperidine]-2-ylpropane-1,3-diamine?
The IUPAC name of 1-spiro[5,6a-dihydro-1H-benzo[h]quinazoline-6,4'-piperidine]-2-ylpropane-1,3-diamine (CID 87438544) is 1-spiro[5,6a-dihydro-1H-benzo[h]quinazoline-6,4'-piperidine]-2-ylpropane-1,3-diamine.
What is the SMILES notation for 1-spiro[5,6a-dihydro-1H-benzo[h]quinazoline-6,4'-piperidine]-2-ylpropane-1,3-diamine?
The canonical SMILES for 1-spiro[5,6a-dihydro-1H-benzo[h]quinazoline-6,4'-piperidine]-2-ylpropane-1,3-diamine is NCCC(N)C1=NC=C2CC3(CCNCC3)C3C=CC=CC3=C2N1.
What is the InChIKey of 1-spiro[5,6a-dihydro-1H-benzo[h]quinazoline-6,4'-piperidine]-2-ylpropane-1,3-diamine?
The InChIKey is VUYCUJQDTGAMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5/c20-8-5-16(21)18-23-12-13-11-19(6-9-22-10-7-19)15-4-2-1-3-14(15)17(13)24-18/h1-4,12,15-16,22H,5-11,20-21H2,(H,23,24).
What are the key properties of 1-spiro[5,6a-dihydro-1H-benzo[h]quinazoline-6,4'-piperidine]-2-ylpropane-1,3-diamine?
1-spiro[5,6a-dihydro-1H-benzo[h]quinazoline-6,4'-piperidine]-2-ylpropane-1,3-diamine has a molecular weight of 325.46 g/mol, XLogP of 1.32, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-spiro[5,6a-dihydro-1H-benzo[h]quinazoline-6,4'-piperidine]-2-ylpropane-1,3-diamine is sourced from PubChem (CID 87438544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).