3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

C28H26ClN5O2 — CID 167695814

IUPAC3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCc1nc2cc(CCC3=C[C@@H](n4ccc5cnc6nccn6c54)[C@@H]4OC(C)(C)O[C@H]34)ccc2cc1Cl
InChIInChI=1S/C28H26ClN5O2/c1-16-21(29)13-18-6-4-17(12-22(18)32-16)5-7-19-14-23(25-24(19)35-28(2,3)36-25)33-10-8-20-15-31-27-30-9-11-34(27)26(20)33/h4,6,8-15,23-25H,5,7H2,1-3H3/t23-,24-,25+/m1/s1
InChIKeyXQHYNFKFRQTYGN-SDHSZQHLSA-N
MW500.00 g/mol
LogP5.83
Rot. Bonds4

About 3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene

3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (PubChem CID 167695814) has the molecular formula C28H26ClN5O2 and a molecular weight of 500.00 g/mol. Its IUPAC name is 3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.

Molecular Properties

Compound Name3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
PubChem CID167695814
Molecular FormulaC28H26ClN5O2
Molecular Weight500.00 g/mol
Exact Mass499.18
IUPAC Name3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
SMILESCc1nc2cc(CCC3=C[C@@H](n4ccc5cnc6nccn6c54)[C@@H]4OC(C)(C)O[C@H]34)ccc2cc1Cl
InChIInChI=1S/C28H26ClN5O2/c1-16-21(29)13-18-6-4-17(12-22(18)32-16)5-7-19-14-23(25-24(19)35-28(2,3)36-25)33-10-8-20-15-31-27-30-9-11-34(27)26(20)33/h4,6,8-15,23-25H,5,7H2,1-3H3/t23-,24-,25+/m1/s1
InChIKeyXQHYNFKFRQTYGN-SDHSZQHLSA-N
XLogP5.83
TPSA66.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.00
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene with MolForge

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Related Compounds

7-[2-[(3aR,6R,6aS)-6-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine
CID 138748490
7-[2-[(3aR,6R,6aS)-6-(2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloroquinolin-2-amine
CID 138748611
7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine
CID 164933601
7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-N-cyclobutylquinolin-2-amine
CID 138748160
7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-8-fluoroquinolin-2-amine
CID 164933571
3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
CID 175486937
(1S,2R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-(2-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
CID 164518096
3-bromo-7-[2-[(1R,2S,4S,5R,6S)-8,8-dimethyl-5-pyrrolo[2,3-b]pyridin-1-yl-7,9-dioxatricyclo[4.3.0.02,4]nonan-2-yl]ethyl]-2-methylquinoline
CID 167597529
7-[2-[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromo-5-fluoroquinolin-2-amine
CID 138748480
7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine;7-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]pyrrolo[2,3-d]pyrimidine
CID 162083093
7-[[(3aR,6R,6aS)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methoxy]-N-methylquinolin-2-amine
CID 138688344
7-[2-[(3aR,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-3-chloroquinolin-2-amine
CID 170081174

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The IUPAC name of 3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene (CID 167695814) is 3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene.
What is the SMILES notation for 3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The canonical SMILES for 3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is Cc1nc2cc(CCC3=C[C@@H](n4ccc5cnc6nccn6c54)[C@@H]4OC(C)(C)O[C@H]34)ccc2cc1Cl.
What is the InChIKey of 3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
The InChIKey is XQHYNFKFRQTYGN-SDHSZQHLSA-N. The full InChI is InChI=1S/C28H26ClN5O2/c1-16-21(29)13-18-6-4-17(12-22(18)32-16)5-7-19-14-23(25-24(19)35-28(2,3)36-25)33-10-8-20-15-31-27-30-9-11-34(27)26(20)33/h4,6,8-15,23-25H,5,7H2,1-3H3/t23-,24-,25+/m1/s1.
What are the key properties of 3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene?
3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene has a molecular weight of 500.00 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6R,6aS)-4-[2-(3-chloro-2-methylquinolin-7-yl)ethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-1,3,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene is sourced from PubChem (CID 167695814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).