(6aS,10aR)-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 140541870

IUPAC(6aS,10aR)-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
SMILESNc1nc2c(c(N3CC4CCCNC4C3)n1)CC[C@@H]1CCCC[C@@H]21
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)/t12-,13?,14+,16?/m0/s1
InChIKeyLRNPBKSYINNXRV-PGOFDVKTSA-N
MW327.48 g/mol
LogP2.47
Rot. Bonds1

About (6aS,10aR)-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

(6aS,10aR)-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 140541870) has the molecular formula C19H29N5 and a molecular weight of 327.48 g/mol. Its IUPAC name is (6aS,10aR)-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 Name(6aS,10aR)-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 CID140541870
Molecular FormulaC19H29N5
Molecular Weight327.48 g/mol
Exact Mass327.24
IUPAC Name(6aS,10aR)-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
SMILESNc1nc2c(c(N3CC4CCCNC4C3)n1)CC[C@@H]1CCCC[C@@H]21
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)/t12-,13?,14+,16?/m0/s1
InChIKeyLRNPBKSYINNXRV-PGOFDVKTSA-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 (6aS,10aR)-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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Related Compounds

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
(6aR,10aR)-4-[3-(methylamino)azetidin-1-yl]-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazolin-2-amine
CID 66741299
4-[(7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine
CID 70882143
6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-N-(2,2-dimethylpropyl)-1,3,5-triazine-2,4-diamine
CID 156717756
11-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-phenyl-5-thia-12,14-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-amine
CID 66741115
4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-cyclohexylpyrimidin-2-amine
CID 53257801
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6,7-dihydro-[3]benzothiepino[5,4-d]pyrimidin-2-amine
CID 25072889
(4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683974
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-propan-2-ylpyrimidin-2-amine
CID 59777359
4-[(7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-6-tert-butylpyrimidin-2-amine
CID 126619316
6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 91210228
6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 24746164

Frequently Asked Questions

What is the IUPAC name of (6aS,10aR)-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 (6aS,10aR)-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 140541870) is (6aS,10aR)-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 (6aS,10aR)-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 (6aS,10aR)-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)CC[C@@H]1CCCC[C@@H]21.
What is the InChIKey of (6aS,10aR)-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-PGOFDVKTSA-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)/t12-,13?,14+,16?/m0/s1.
What are the key properties of (6aS,10aR)-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?
(6aS,10aR)-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 (6aS,10aR)-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 140541870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).