(4aS,10bS)-1'-(1H-imidazol-2-ylmethyl)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]

C21H27N3O2 — CID 110143945

IUPAC(4aS,10bS)-1'-(1H-imidazol-2-ylmethyl)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
SMILESCc1ccc2c(c1)OC1(CCN(Cc3ncc[nH]3)CC1)[C@H]1CCCO[C@H]21
InChIInChI=1S/C21H27N3O2/c1-15-4-5-16-18(13-15)26-21(17-3-2-12-25-20(16)17)6-10-24(11-7-21)14-19-22-8-9-23-19/h4-5,8-9,13,17,20H,2-3,6-7,10-12,14H2,1H3,(H,22,23)/t17-,20+/m0/s1
InChIKeyBULLBIHXRYNVCA-FXAWDEMLSA-N
MW353.47 g/mol
LogP3.61
Rot. Bonds2

About (4aS,10bS)-1'-(1H-imidazol-2-ylmethyl)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]

(4aS,10bS)-1'-(1H-imidazol-2-ylmethyl)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] (PubChem CID 110143945) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (4aS,10bS)-1'-(1H-imidazol-2-ylmethyl)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine].

Molecular Properties

Compound Name(4aS,10bS)-1'-(1H-imidazol-2-ylmethyl)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
PubChem CID110143945
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(4aS,10bS)-1'-(1H-imidazol-2-ylmethyl)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]
SMILESCc1ccc2c(c1)OC1(CCN(Cc3ncc[nH]3)CC1)[C@H]1CCCO[C@H]21
InChIInChI=1S/C21H27N3O2/c1-15-4-5-16-18(13-15)26-21(17-3-2-12-25-20(16)17)6-10-24(11-7-21)14-19-22-8-9-23-19/h4-5,8-9,13,17,20H,2-3,6-7,10-12,14H2,1H3,(H,22,23)/t17-,20+/m0/s1
InChIKeyBULLBIHXRYNVCA-FXAWDEMLSA-N
XLogP3.61
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,10bS)-1'-(1H-imidazol-2-ylmethyl)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-1'-(1H-imidazol-2-ylmethyl)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]?
The IUPAC name of (4aS,10bS)-1'-(1H-imidazol-2-ylmethyl)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] (CID 110143945) is (4aS,10bS)-1'-(1H-imidazol-2-ylmethyl)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine].
What is the SMILES notation for (4aS,10bS)-1'-(1H-imidazol-2-ylmethyl)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]?
The canonical SMILES for (4aS,10bS)-1'-(1H-imidazol-2-ylmethyl)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] is Cc1ccc2c(c1)OC1(CCN(Cc3ncc[nH]3)CC1)[C@H]1CCCO[C@H]21.
What is the InChIKey of (4aS,10bS)-1'-(1H-imidazol-2-ylmethyl)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]?
The InChIKey is BULLBIHXRYNVCA-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-4-5-16-18(13-15)26-21(17-3-2-12-25-20(16)17)6-10-24(11-7-21)14-19-22-8-9-23-19/h4-5,8-9,13,17,20H,2-3,6-7,10-12,14H2,1H3,(H,22,23)/t17-,20+/m0/s1.
What are the key properties of (4aS,10bS)-1'-(1H-imidazol-2-ylmethyl)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine]?
(4aS,10bS)-1'-(1H-imidazol-2-ylmethyl)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] has a molecular weight of 353.47 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-1'-(1H-imidazol-2-ylmethyl)-8-methylspiro[3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-5,4'-piperidine] is sourced from PubChem (CID 110143945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).