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

C25H34ClN3O5 — CID 168850676

IUPAC(6S)-8-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
SMILESC[C@H](Oc1cc(Cl)nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C25H34ClN3O5/c1-16(18-8-6-12-29(18)2)34-20-15-19(26)27-23(28-20)21(30)17-7-5-10-24(22(17)31)9-3-4-11-25(24)32-13-14-33-25/h15-18H,3-14H2,1-2H3/t16-,17?,18-,24-/m0/s1
InChIKeyWSUFNHPBAHQRBR-XMJVZJNRSA-N
MW492.02 g/mol
LogP3.85
Rot. Bonds5

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

(6S)-8-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one (PubChem CID 168850676) has the molecular formula C25H34ClN3O5 and a molecular weight of 492.02 g/mol. Its IUPAC name is (6S)-8-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one.

Molecular Properties

Compound Name(6S)-8-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
PubChem CID168850676
Molecular FormulaC25H34ClN3O5
Molecular Weight492.02 g/mol
Exact Mass491.22
IUPAC Name(6S)-8-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
SMILESC[C@H](Oc1cc(Cl)nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1)[C@@H]1CCCN1C
InChIInChI=1S/C25H34ClN3O5/c1-16(18-8-6-12-29(18)2)34-20-15-19(26)27-23(28-20)21(30)17-7-5-10-24(22(17)31)9-3-4-11-25(24)32-13-14-33-25/h15-18H,3-14H2,1-2H3/t16-,17?,18-,24-/m0/s1
InChIKeyWSUFNHPBAHQRBR-XMJVZJNRSA-N
XLogP3.85
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
The IUPAC name of (6S)-8-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one (CID 168850676) is (6S)-8-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one.
What is the SMILES notation for (6S)-8-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
The canonical SMILES for (6S)-8-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one is C[C@H](Oc1cc(Cl)nc(C(=O)C2CCC[C@@]3(CCCCC34OCCO4)C2=O)n1)[C@@H]1CCCN1C.
What is the InChIKey of (6S)-8-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
The InChIKey is WSUFNHPBAHQRBR-XMJVZJNRSA-N. The full InChI is InChI=1S/C25H34ClN3O5/c1-16(18-8-6-12-29(18)2)34-20-15-19(26)27-23(28-20)21(30)17-7-5-10-24(22(17)31)9-3-4-11-25(24)32-13-14-33-25/h15-18H,3-14H2,1-2H3/t16-,17?,18-,24-/m0/s1.
What are the key properties of (6S)-8-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one?
(6S)-8-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one has a molecular weight of 492.02 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one is sourced from PubChem (CID 168850676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).