(4aR,8aS)-6-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloroindol-3-yl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C30H44ClN3O4Si — CID 157103924

IUPAC(4aR,8aS)-6-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloroindol-3-yl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCC(C)(C)[Si](C)(C)OCCn1cc(C2CCN(C(=O)N3CC[C@@H]4OCC(=O)C[C@@H]4C3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C30H44ClN3O4Si/c1-30(2,3)39(4,5)38-15-14-33-19-26(25-17-23(31)6-7-27(25)33)21-8-11-32(12-9-21)29(36)34-13-10-28-22(18-34)16-24(35)20-37-28/h6-7,17,19,21-22,28H,8-16,18,20H2,1-5H3/t22-,28+/m1/s1
InChIKeyAGBURLFIKYGQNV-DFHRPNOPSA-N
MW574.24 g/mol
LogP6.30
Rot. Bonds5

About (4aR,8aS)-6-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloroindol-3-yl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

(4aR,8aS)-6-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloroindol-3-yl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 157103924) has the molecular formula C30H44ClN3O4Si and a molecular weight of 574.24 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloroindol-3-yl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloroindol-3-yl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID157103924
Molecular FormulaC30H44ClN3O4Si
Molecular Weight574.24 g/mol
Exact Mass573.28
IUPAC Name(4aR,8aS)-6-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloroindol-3-yl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESCC(C)(C)[Si](C)(C)OCCn1cc(C2CCN(C(=O)N3CC[C@@H]4OCC(=O)C[C@@H]4C3)CC2)c2cc(Cl)ccc21
InChIInChI=1S/C30H44ClN3O4Si/c1-30(2,3)39(4,5)38-15-14-33-19-26(25-17-23(31)6-7-27(25)33)21-8-11-32(12-9-21)29(36)34-13-10-28-22(18-34)16-24(35)20-37-28/h6-7,17,19,21-22,28H,8-16,18,20H2,1-5H3/t22-,28+/m1/s1
InChIKeyAGBURLFIKYGQNV-DFHRPNOPSA-N
XLogP6.30
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.24
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloroindol-3-yl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloroindol-3-yl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 157103924) is (4aR,8aS)-6-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloroindol-3-yl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloroindol-3-yl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloroindol-3-yl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is CC(C)(C)[Si](C)(C)OCCn1cc(C2CCN(C(=O)N3CC[C@@H]4OCC(=O)C[C@@H]4C3)CC2)c2cc(Cl)ccc21.
What is the InChIKey of (4aR,8aS)-6-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloroindol-3-yl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is AGBURLFIKYGQNV-DFHRPNOPSA-N. The full InChI is InChI=1S/C30H44ClN3O4Si/c1-30(2,3)39(4,5)38-15-14-33-19-26(25-17-23(31)6-7-27(25)33)21-8-11-32(12-9-21)29(36)34-13-10-28-22(18-34)16-24(35)20-37-28/h6-7,17,19,21-22,28H,8-16,18,20H2,1-5H3/t22-,28+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloroindol-3-yl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloroindol-3-yl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 574.24 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloroindol-3-yl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 157103924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).