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(4R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C20H29NO3 — CID 96581992

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCOc1cc2c(cc1CN[C@@H]1CCOC3(CCOCC3)C1)CCC2
InChIInChI=1S/C20H29NO3/c1-22-19-12-16-4-2-3-15(16)11-17(19)14-21-18-5-8-24-20(13-18)6-9-23-10-7-20/h11-12,18,21H,2-10,13-14H2,1H3/t18-/m1/s1
InChIKeyCNNNOYRKBDDGKQ-GOSISDBHSA-N
MW331.46 g/mol
LogP3.00
Rot. Bonds4

About (4R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

(4R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 96581992) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (4R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound Name(4R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID96581992
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(4R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCOc1cc2c(cc1CN[C@@H]1CCOC3(CCOCC3)C1)CCC2
InChIInChI=1S/C20H29NO3/c1-22-19-12-16-4-2-3-15(16)11-17(19)14-21-18-5-8-24-20(13-18)6-9-23-10-7-20/h11-12,18,21H,2-10,13-14H2,1H3/t18-/m1/s1
InChIKeyCNNNOYRKBDDGKQ-GOSISDBHSA-N
XLogP3.00
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of (4R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 96581992) is (4R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for (4R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for (4R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is COc1cc2c(cc1CN[C@@H]1CCOC3(CCOCC3)C1)CCC2.
What is the InChIKey of (4R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is CNNNOYRKBDDGKQ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H29NO3/c1-22-19-12-16-4-2-3-15(16)11-17(19)14-21-18-5-8-24-20(13-18)6-9-23-10-7-20/h11-12,18,21H,2-10,13-14H2,1H3/t18-/m1/s1.
What are the key properties of (4R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
(4R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 331.46 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 96581992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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