4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine

C19H29N5 — CID 66740180

IUPAC4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine
SMILESNc1nc2c(c(N3CC4CCCNC4C3)n1)CCC1CCCCC21
InChIInChI=1S/C19H29N5/c20-19-22-17-14-6-2-1-4-12(14)7-8-15(17)18(23-19)24-10-13-5-3-9-21-16(13)11-24/h12-14,16,21H,1-11H2,(H2,20,22,23)
InChIKeyLRNPBKSYINNXRV-UHFFFAOYSA-N
MW327.48 g/mol
LogP2.47
Rot. Bonds1

About 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine (PubChem CID 66740180) has the molecular formula C19H29N5 and a molecular weight of 327.48 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine.

Molecular Properties

Compound Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine
PubChem CID66740180
Molecular FormulaC19H29N5
Molecular Weight327.48 g/mol
Exact Mass327.24
IUPAC Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine
SMILESNc1nc2c(c(N3CC4CCCNC4C3)n1)CCC1CCCCC21
InChIInChI=1S/C19H29N5/c20-19-22-17-14-6-2-1-4-12(14)7-8-15(17)18(23-19)24-10-13-5-3-9-21-16(13)11-24/h12-14,16,21H,1-11H2,(H2,20,22,23)
InChIKeyLRNPBKSYINNXRV-UHFFFAOYSA-N
XLogP2.47
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine?
The IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine (CID 66740180) is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine.
What is the SMILES notation for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine?
The canonical SMILES for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine is Nc1nc2c(c(N3CC4CCCNC4C3)n1)CCC1CCCCC21.
What is the InChIKey of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine?
The InChIKey is LRNPBKSYINNXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5/c20-19-22-17-14-6-2-1-4-12(14)7-8-15(17)18(23-19)24-10-13-5-3-9-21-16(13)11-24/h12-14,16,21H,1-11H2,(H2,20,22,23).
What are the key properties of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine?
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine has a molecular weight of 327.48 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 66740180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).