(6S)-5-amino-4-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[5.5]undec-4-en-11-one

C22H26ClN3O4 — CID 172612427

IUPAC(6S)-5-amino-4-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[5.5]undec-4-en-11-one
SMILESNC1=C(C(=O)c2nc(Cl)c3c(n2)[C@@]2(CCOC2)COC3)CCC[C@@]12CCCCC2=O
InChIInChI=1S/C22H26ClN3O4/c23-19-14-10-30-12-21(8-9-29-11-21)18(14)25-20(26-19)16(28)13-4-3-7-22(17(13)24)6-2-1-5-15(22)27/h1-12,24H2/t21-,22-/m1/s1
InChIKeyZDBDHNJSSWTRGE-FGZHOGPDSA-N
MW431.92 g/mol
LogP3.03
Rot. Bonds2

About (6S)-5-amino-4-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[5.5]undec-4-en-11-one

(6S)-5-amino-4-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[5.5]undec-4-en-11-one (PubChem CID 172612427) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is (6S)-5-amino-4-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[5.5]undec-4-en-11-one.

Molecular Properties

Compound Name(6S)-5-amino-4-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[5.5]undec-4-en-11-one
PubChem CID172612427
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Name(6S)-5-amino-4-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[5.5]undec-4-en-11-one
SMILESNC1=C(C(=O)c2nc(Cl)c3c(n2)[C@@]2(CCOC2)COC3)CCC[C@@]12CCCCC2=O
InChIInChI=1S/C22H26ClN3O4/c23-19-14-10-30-12-21(8-9-29-11-21)18(14)25-20(26-19)16(28)13-4-3-7-22(17(13)24)6-2-1-5-15(22)27/h1-12,24H2/t21-,22-/m1/s1
InChIKeyZDBDHNJSSWTRGE-FGZHOGPDSA-N
XLogP3.03
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S)-5-amino-4-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[5.5]undec-4-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-amino-4-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[5.5]undec-4-en-11-one?
The IUPAC name of (6S)-5-amino-4-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[5.5]undec-4-en-11-one (CID 172612427) is (6S)-5-amino-4-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[5.5]undec-4-en-11-one.
What is the SMILES notation for (6S)-5-amino-4-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[5.5]undec-4-en-11-one?
The canonical SMILES for (6S)-5-amino-4-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[5.5]undec-4-en-11-one is NC1=C(C(=O)c2nc(Cl)c3c(n2)[C@@]2(CCOC2)COC3)CCC[C@@]12CCCCC2=O.
What is the InChIKey of (6S)-5-amino-4-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[5.5]undec-4-en-11-one?
The InChIKey is ZDBDHNJSSWTRGE-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H26ClN3O4/c23-19-14-10-30-12-21(8-9-29-11-21)18(14)25-20(26-19)16(28)13-4-3-7-22(17(13)24)6-2-1-5-15(22)27/h1-12,24H2/t21-,22-/m1/s1.
What are the key properties of (6S)-5-amino-4-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[5.5]undec-4-en-11-one?
(6S)-5-amino-4-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[5.5]undec-4-en-11-one has a molecular weight of 431.92 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-amino-4-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-carbonyl]spiro[5.5]undec-4-en-11-one is sourced from PubChem (CID 172612427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).