(6'aS,7'S,10'aS)-N,N-diethyl-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-amine

C25H33N3O2 — CID 118291316

IUPAC(6'aS,7'S,10'aS)-N,N-diethyl-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-amine
SMILESCCN(CC)c1ncc2c(n1)[C@@]1(c3ccccc3)CCC3(OCCO3)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C25H33N3O2/c1-4-28(5-2)23-26-17-19-11-12-21-18(3)25(29-15-16-30-25)14-13-24(21,22(19)27-23)20-9-7-6-8-10-20/h6-10,17-18,21H,4-5,11-16H2,1-3H3/t18-,21-,24+/m0/s1
InChIKeyOASKNPCFYAKUPW-NSXLHWASSA-N
MW407.56 g/mol
LogP4.34
Rot. Bonds4

About (6'aS,7'S,10'aS)-N,N-diethyl-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-amine

(6'aS,7'S,10'aS)-N,N-diethyl-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-amine (PubChem CID 118291316) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is (6'aS,7'S,10'aS)-N,N-diethyl-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-amine.

Molecular Properties

Compound Name(6'aS,7'S,10'aS)-N,N-diethyl-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-amine
PubChem CID118291316
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name(6'aS,7'S,10'aS)-N,N-diethyl-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-amine
SMILESCCN(CC)c1ncc2c(n1)[C@@]1(c3ccccc3)CCC3(OCCO3)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C25H33N3O2/c1-4-28(5-2)23-26-17-19-11-12-21-18(3)25(29-15-16-30-25)14-13-24(21,22(19)27-23)20-9-7-6-8-10-20/h6-10,17-18,21H,4-5,11-16H2,1-3H3/t18-,21-,24+/m0/s1
InChIKeyOASKNPCFYAKUPW-NSXLHWASSA-N
XLogP4.34
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6'aS,7'S,10'aS)-N,N-diethyl-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-amine with MolForge

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Related Compounds

(6aS,7S,10aS)-10a-(3-fluorophenyl)-7-methyl-5,6a,7,9,10,10a-hexahydro-6H-spiro[benzo[h]quinazoline-8,2'-[1,3]dioxolane]
CID 118291194
(6aS,7S,10aS)-10a-(4-fluorophenyl)-7-methyl-5,6a,7,9,10,10a-hexahydro-6H-spiro[benzo[h]quinazoline-8,2'-[1,3]dioxolane]
CID 118291335
(6'aS,7'S,10'aS)-10'a-(4-fluorophenyl)-7'-methyl-2'-pyridin-3-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
CID 118291428
(6aS,7S,10aS)-2-(2,6-difluorophenyl)-7-methyl-10a-phenyl-5,6a,7,9,10,10a-hexahydro-6H-spiro[benzo[h]quinazoline-8,2'-[1,3]dioxolane]
CID 118291664
(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethyl-2'-quinolin-4-ylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
CID 135131080
(6'aR,7'R,10'aR)-2'-(2-cyclopropyl-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
CID 135131115
(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-2',7',10'a-trimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
CID 135131134
(6'aR,7'R,10'aR)-2'-(6-chloro-3-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
CID 135131325
methyl (E)-3-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]prop-2-enoate
CID 135131333
2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethanamine
CID 135131436
N-[2-[4-[(6'aR,7'R,10'aR)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-yl]-2-pyridinyl]ethyl]acetamide
CID 135131437
(6'aR,7'R,10'aR)-2'-(2-chloro-4-pyridinyl)-4'-(2-fluorophenyl)-7',10'a-dimethylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]
CID 135131535

Frequently Asked Questions

What is the IUPAC name of (6'aS,7'S,10'aS)-N,N-diethyl-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-amine?
The IUPAC name of (6'aS,7'S,10'aS)-N,N-diethyl-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-amine (CID 118291316) is (6'aS,7'S,10'aS)-N,N-diethyl-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-amine.
What is the SMILES notation for (6'aS,7'S,10'aS)-N,N-diethyl-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-amine?
The canonical SMILES for (6'aS,7'S,10'aS)-N,N-diethyl-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-amine is CCN(CC)c1ncc2c(n1)[C@@]1(c3ccccc3)CCC3(OCCO3)[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (6'aS,7'S,10'aS)-N,N-diethyl-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-amine?
The InChIKey is OASKNPCFYAKUPW-NSXLHWASSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-4-28(5-2)23-26-17-19-11-12-21-18(3)25(29-15-16-30-25)14-13-24(21,22(19)27-23)20-9-7-6-8-10-20/h6-10,17-18,21H,4-5,11-16H2,1-3H3/t18-,21-,24+/m0/s1.
What are the key properties of (6'aS,7'S,10'aS)-N,N-diethyl-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-amine?
(6'aS,7'S,10'aS)-N,N-diethyl-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-amine has a molecular weight of 407.56 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aS,7'S,10'aS)-N,N-diethyl-7'-methyl-10'a-phenylspiro[1,3-dioxolane-2,8'-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline]-2'-amine is sourced from PubChem (CID 118291316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).