(6'aR,7'R,10'aR)-4'-chloro-7',10'a-dimethyl-2'-quinazolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

C24H25ClN4O2 — CID 135131726

IUPAC(6'aR,7'R,10'aR)-4'-chloro-7',10'a-dimethyl-2'-quinazolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@@H]1[C@H]2CCc3c(Cl)nc(-c4ncnc5ccccc45)nc3[C@]2(C)CCC12OCCO2
InChIInChI=1S/C24H25ClN4O2/c1-14-17-8-7-16-20(23(17,2)9-10-24(14)30-11-12-31-24)28-22(29-21(16)25)19-15-5-3-4-6-18(15)26-13-27-19/h3-6,13-14,17H,7-12H2,1-2H3/t14-,17-,23-/m1/s1
InChIKeyXCEGOEZPDWWREQ-KFOHMRLHSA-N
MW436.94 g/mol
LogP4.73
Rot. Bonds1

About (6'aR,7'R,10'aR)-4'-chloro-7',10'a-dimethyl-2'-quinazolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]

(6'aR,7'R,10'aR)-4'-chloro-7',10'a-dimethyl-2'-quinazolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (PubChem CID 135131726) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is (6'aR,7'R,10'aR)-4'-chloro-7',10'a-dimethyl-2'-quinazolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline].

Molecular Properties

Compound Name(6'aR,7'R,10'aR)-4'-chloro-7',10'a-dimethyl-2'-quinazolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
PubChem CID135131726
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name(6'aR,7'R,10'aR)-4'-chloro-7',10'a-dimethyl-2'-quinazolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
SMILESC[C@@H]1[C@H]2CCc3c(Cl)nc(-c4ncnc5ccccc45)nc3[C@]2(C)CCC12OCCO2
InChIInChI=1S/C24H25ClN4O2/c1-14-17-8-7-16-20(23(17,2)9-10-24(14)30-11-12-31-24)28-22(29-21(16)25)19-15-5-3-4-6-18(15)26-13-27-19/h3-6,13-14,17H,7-12H2,1-2H3/t14-,17-,23-/m1/s1
InChIKeyXCEGOEZPDWWREQ-KFOHMRLHSA-N
XLogP4.73
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6'aR,7'R,10'aR)-4'-chloro-7',10'a-dimethyl-2'-quinazolin-4-ylspiro[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)-4'-chloro-7',10'a-dimethyl-2'-quinazolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The IUPAC name of (6'aR,7'R,10'aR)-4'-chloro-7',10'a-dimethyl-2'-quinazolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] (CID 135131726) is (6'aR,7'R,10'aR)-4'-chloro-7',10'a-dimethyl-2'-quinazolin-4-ylspiro[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)-4'-chloro-7',10'a-dimethyl-2'-quinazolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The canonical SMILES for (6'aR,7'R,10'aR)-4'-chloro-7',10'a-dimethyl-2'-quinazolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is C[C@@H]1[C@H]2CCc3c(Cl)nc(-c4ncnc5ccccc45)nc3[C@]2(C)CCC12OCCO2.
What is the InChIKey of (6'aR,7'R,10'aR)-4'-chloro-7',10'a-dimethyl-2'-quinazolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
The InChIKey is XCEGOEZPDWWREQ-KFOHMRLHSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-14-17-8-7-16-20(23(17,2)9-10-24(14)30-11-12-31-24)28-22(29-21(16)25)19-15-5-3-4-6-18(15)26-13-27-19/h3-6,13-14,17H,7-12H2,1-2H3/t14-,17-,23-/m1/s1.
What are the key properties of (6'aR,7'R,10'aR)-4'-chloro-7',10'a-dimethyl-2'-quinazolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]?
(6'aR,7'R,10'aR)-4'-chloro-7',10'a-dimethyl-2'-quinazolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] has a molecular weight of 436.94 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aR,7'R,10'aR)-4'-chloro-7',10'a-dimethyl-2'-quinazolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline] is sourced from PubChem (CID 135131726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).