(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-yl-4'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

C28H28F3N3O2 — CID 135131712

IUPAC(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-yl-4'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@@H]1[C@H]2CCc3c(-c4ccc(C(F)(F)F)cc4)nc(-c4ccncc4)nc3[C@]2(C)CCC12OCCO2
InChIInChI=1S/C28H28F3N3O2/c1-17-22-8-7-21-23(18-3-5-20(6-4-18)28(29,30)31)33-25(19-9-13-32-14-10-19)34-24(21)26(22,2)11-12-27(17)35-15-16-36-27/h3-6,9-10,13-14,17,22H,7-8,11-12,15-16H2,1-2H3/t17-,22-,26-/m1/s1
InChIKeyHZCNCPNTISCRIY-VJBLKOIQSA-N
MW495.55 g/mol
LogP6.22
Rot. Bonds2

About (6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-yl-4'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-yl-4'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (PubChem CID 135131712) has the molecular formula C28H28F3N3O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is (6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-yl-4'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline].

Molecular Properties

Compound Name(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-yl-4'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
PubChem CID135131712
Molecular FormulaC28H28F3N3O2
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Name(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-yl-4'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@@H]1[C@H]2CCc3c(-c4ccc(C(F)(F)F)cc4)nc(-c4ccncc4)nc3[C@]2(C)CCC12OCCO2
InChIInChI=1S/C28H28F3N3O2/c1-17-22-8-7-21-23(18-3-5-20(6-4-18)28(29,30)31)33-25(19-9-13-32-14-10-19)34-24(21)26(22,2)11-12-27(17)35-15-16-36-27/h3-6,9-10,13-14,17,22H,7-8,11-12,15-16H2,1-2H3/t17-,22-,26-/m1/s1
InChIKeyHZCNCPNTISCRIY-VJBLKOIQSA-N
XLogP6.22
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-yl-4'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-yl-4'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The IUPAC name of (6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-yl-4'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (CID 135131712) is (6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-yl-4'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline].
What is the SMILES notation for (6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-yl-4'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The canonical SMILES for (6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-yl-4'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is C[C@@H]1[C@H]2CCc3c(-c4ccc(C(F)(F)F)cc4)nc(-c4ccncc4)nc3[C@]2(C)CCC12OCCO2.
What is the InChIKey of (6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-yl-4'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The InChIKey is HZCNCPNTISCRIY-VJBLKOIQSA-N. The full InChI is InChI=1S/C28H28F3N3O2/c1-17-22-8-7-21-23(18-3-5-20(6-4-18)28(29,30)31)33-25(19-9-13-32-14-10-19)34-24(21)26(22,2)11-12-27(17)35-15-16-36-27/h3-6,9-10,13-14,17,22H,7-8,11-12,15-16H2,1-2H3/t17-,22-,26-/m1/s1.
What are the key properties of (6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-yl-4'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
(6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-yl-4'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] has a molecular weight of 495.55 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aR,7'R,10'aR)-7',10'a-dimethyl-2'-pyridin-4-yl-4'-[4-(trifluoromethyl)phenyl]spiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is sourced from PubChem (CID 135131712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).