(4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

C26H35N3O3 — CID 110142641

IUPAC(4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(Cc4ccnc(C)n4)CC3)CO[C@H]21
InChIInChI=1S/C26H35N3O3/c1-5-30-22-8-6-7-20-23-21(25(3,4)32-24(20)22)15-26(17-31-23)10-13-29(14-11-26)16-19-9-12-27-18(2)28-19/h6-9,12,21,23H,5,10-11,13-17H2,1-4H3/t21-,23+/m0/s1
InChIKeyBCENOTOJOGDSLX-JTHBVZDNSA-N
MW437.58 g/mol
LogP4.71
Rot. Bonds4

About (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

(4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (PubChem CID 110142641) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].

Molecular Properties

Compound Name(4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID110142641
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name(4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(Cc4ccnc(C)n4)CC3)CO[C@H]21
InChIInChI=1S/C26H35N3O3/c1-5-30-22-8-6-7-20-23-21(25(3,4)32-24(20)22)15-26(17-31-23)10-13-29(14-11-26)16-19-9-12-27-18(2)28-19/h6-9,12,21,23H,5,10-11,13-17H2,1-4H3/t21-,23+/m0/s1
InChIKeyBCENOTOJOGDSLX-JTHBVZDNSA-N
XLogP4.71
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] with MolForge

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Related Compounds

1-{6-[(4-Ethoxy-3-methoxyphenyl)methyl]-5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-2-YL}-4-(pyridin-2-YL)piperazine
CID 16028242
2,3-dimethoxy-5-{[2-[4-(2-pyridyl)piperazino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl]methyl}phenyl methyl ether
CID 16028246
2-[4-(4-fluorophenyl)piperazin-1-yl]-6-[(2,3,4-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 16028266
5-(4-Fluorophenyl)-2-methyl-4-[1-(2,4,5-trimethoxybenzyl)-3-piperidinyl]pyrimidine
CID 45166508
1-(2-Fluorophenyl)-4-(6-{[3-methoxy-4-(propan-2-yloxy)phenyl]methyl}-5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-2-YL)piperazine
CID 16028346
2-(4-methylpiperazin-1-yl)-6-[(2,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 16028136
1-Propyl-4-{6-[(2,3,4-trimethoxyphenyl)methyl]-5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-2-YL}piperazine
CID 16028199
2-(4-{6-[(4-Ethoxy-3-methoxyphenyl)methyl]-5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-2-YL}piperazin-1-YL)pyrimidine
CID 16028273
2-(4-{6-[(3,4,5-Trimethoxyphenyl)methyl]-5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-2-YL}piperazin-1-YL)pyrimidine
CID 16028293
2-(4-{6-[(2,4,5-trimethoxyphenyl)methyl]-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-2-yl}piperazin-1-yl)pyrimidine
CID 16028301
4-[1-[(2,3-Dimethoxyphenyl)methyl]piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
CID 45166121
5-(4-Fluorophenyl)-2-methyl-4-[1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]pyrimidine
CID 45166728

Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The IUPAC name of (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (CID 110142641) is (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].
What is the SMILES notation for (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The canonical SMILES for (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CCN(Cc4ccnc(C)n4)CC3)CO[C@H]21.
What is the InChIKey of (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The InChIKey is BCENOTOJOGDSLX-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-5-30-22-8-6-7-20-23-21(25(3,4)32-24(20)22)15-26(17-31-23)10-13-29(14-11-26)16-19-9-12-27-18(2)28-19/h6-9,12,21,23H,5,10-11,13-17H2,1-4H3/t21-,23+/m0/s1.
What are the key properties of (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
(4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] has a molecular weight of 437.58 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-7-ethoxy-5,5-dimethyl-1'-[(2-methylpyrimidin-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is sourced from PubChem (CID 110142641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).