(6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3R)-oxolan-3-yl]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one

C29H41N3O6 — CID 168850551

IUPAC(6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3R)-oxolan-3-yl]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
SMILESC[C@H](Oc1cc([C@H]2CCOC2)nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C29H41N3O6/c1-19(23-8-6-13-32(23)2)38-24-17-22(20-9-14-35-18-20)30-27(31-24)25(33)21-7-5-11-28(26(21)34)10-3-4-12-29(28)36-15-16-37-29/h17,19-21,23H,3-16,18H2,1-2H3/t19-,20-,21?,23-,28-/m0/s1
InChIKeyDOYVKYDDSMDHHW-DMKWUVJWSA-N
MW527.66 g/mol
LogP3.70
Rot. Bonds6

About (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3R)-oxolan-3-yl]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one

(6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3R)-oxolan-3-yl]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one (PubChem CID 168850551) has the molecular formula C29H41N3O6 and a molecular weight of 527.66 g/mol. Its IUPAC name is (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3R)-oxolan-3-yl]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one.

Molecular Properties

Compound Name(6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3R)-oxolan-3-yl]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
PubChem CID168850551
Molecular FormulaC29H41N3O6
Molecular Weight527.66 g/mol
Exact Mass527.30
IUPAC Name(6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3R)-oxolan-3-yl]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
SMILESC[C@H](Oc1cc([C@H]2CCOC2)nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C29H41N3O6/c1-19(23-8-6-13-32(23)2)38-24-17-22(20-9-14-35-18-20)30-27(31-24)25(33)21-7-5-11-28(26(21)34)10-3-4-12-29(28)36-15-16-37-29/h17,19-21,23H,3-16,18H2,1-2H3/t19-,20-,21?,23-,28-/m0/s1
InChIKeyDOYVKYDDSMDHHW-DMKWUVJWSA-N
XLogP3.70
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.66
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3R)-oxolan-3-yl]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
The IUPAC name of (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3R)-oxolan-3-yl]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one (CID 168850551) is (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3R)-oxolan-3-yl]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one.
What is the SMILES notation for (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3R)-oxolan-3-yl]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
The canonical SMILES for (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3R)-oxolan-3-yl]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one is C[C@H](Oc1cc([C@H]2CCOC2)nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1)[C@@H]1CCCN1C.
What is the InChIKey of (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3R)-oxolan-3-yl]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
The InChIKey is DOYVKYDDSMDHHW-DMKWUVJWSA-N. The full InChI is InChI=1S/C29H41N3O6/c1-19(23-8-6-13-32(23)2)38-24-17-22(20-9-14-35-18-20)30-27(31-24)25(33)21-7-5-11-28(26(21)34)10-3-4-12-29(28)36-15-16-37-29/h17,19-21,23H,3-16,18H2,1-2H3/t19-,20-,21?,23-,28-/m0/s1.
What are the key properties of (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3R)-oxolan-3-yl]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
(6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3R)-oxolan-3-yl]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one has a molecular weight of 527.66 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[(3R)-oxolan-3-yl]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one is sourced from PubChem (CID 168850551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).