(4aS,10bS)-8-chloro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

C23H30ClN3O2 — CID 154975883

IUPAC(4aS,10bS)-8-chloro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCc1[nH]cnc1CN1CCC2(CC1)CO[C@@H]1c3ccc(Cl)cc3OC(C)(C)[C@H]1C2
InChIInChI=1S/C23H30ClN3O2/c1-15-19(26-14-25-15)12-27-8-6-23(7-9-27)11-18-21(28-13-23)17-5-4-16(24)10-20(17)29-22(18,2)3/h4-5,10,14,18,21H,6-9,11-13H2,1-3H3,(H,25,26)/t18-,21+/m0/s1
InChIKeyPSMLAMNCKIJHKF-GHTZIAJQSA-N
MW415.97 g/mol
LogP4.90
Rot. Bonds2

About (4aS,10bS)-8-chloro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

(4aS,10bS)-8-chloro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (PubChem CID 154975883) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is (4aS,10bS)-8-chloro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].

Molecular Properties

Compound Name(4aS,10bS)-8-chloro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
PubChem CID154975883
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name(4aS,10bS)-8-chloro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]
SMILESCc1[nH]cnc1CN1CCC2(CC1)CO[C@@H]1c3ccc(Cl)cc3OC(C)(C)[C@H]1C2
InChIInChI=1S/C23H30ClN3O2/c1-15-19(26-14-25-15)12-27-8-6-23(7-9-27)11-18-21(28-13-23)17-5-4-16(24)10-20(17)29-22(18,2)3/h4-5,10,14,18,21H,6-9,11-13H2,1-3H3,(H,25,26)/t18-,21+/m0/s1
InChIKeyPSMLAMNCKIJHKF-GHTZIAJQSA-N
XLogP4.90
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,10bS)-8-chloro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-8-chloro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The IUPAC name of (4aS,10bS)-8-chloro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] (CID 154975883) is (4aS,10bS)-8-chloro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine].
What is the SMILES notation for (4aS,10bS)-8-chloro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The canonical SMILES for (4aS,10bS)-8-chloro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is Cc1[nH]cnc1CN1CCC2(CC1)CO[C@@H]1c3ccc(Cl)cc3OC(C)(C)[C@H]1C2.
What is the InChIKey of (4aS,10bS)-8-chloro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
The InChIKey is PSMLAMNCKIJHKF-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-15-19(26-14-25-15)12-27-8-6-23(7-9-27)11-18-21(28-13-23)17-5-4-16(24)10-20(17)29-22(18,2)3/h4-5,10,14,18,21H,6-9,11-13H2,1-3H3,(H,25,26)/t18-,21+/m0/s1.
What are the key properties of (4aS,10bS)-8-chloro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]?
(4aS,10bS)-8-chloro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] has a molecular weight of 415.97 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-8-chloro-5,5-dimethyl-1'-[(5-methyl-1H-imidazol-4-yl)methyl]spiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine] is sourced from PubChem (CID 154975883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).