(4Z,6R)-4-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

C22H26ClN3O4 — CID 172612421

IUPAC(4Z,6R)-4-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESN/C(=C1/CCC[C@@]2(CCCCC2=O)C1=O)c1nc(Cl)c2c(n1)[C@@]1(CCOC1)COC2
InChIInChI=1S/C22H26ClN3O4/c23-19-14-10-30-12-21(8-9-29-11-21)17(14)25-20(26-19)16(24)13-4-3-7-22(18(13)28)6-2-1-5-15(22)27/h1-12,24H2/b16-13-/t21-,22-/m1/s1
InChIKeyOHEQPORJDNGIJK-ZOLJVXCJSA-N
MW431.92 g/mol
LogP2.87
Rot. Bonds1

About (4Z,6R)-4-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(4Z,6R)-4-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 172612421) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(4Z,6R)-4-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID172612421
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC Name(4Z,6R)-4-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILESN/C(=C1/CCC[C@@]2(CCCCC2=O)C1=O)c1nc(Cl)c2c(n1)[C@@]1(CCOC1)COC2
InChIInChI=1S/C22H26ClN3O4/c23-19-14-10-30-12-21(8-9-29-11-21)17(14)25-20(26-19)16(24)13-4-3-7-22(18(13)28)6-2-1-5-15(22)27/h1-12,24H2/b16-13-/t21-,22-/m1/s1
InChIKeyOHEQPORJDNGIJK-ZOLJVXCJSA-N
XLogP2.87
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4Z,6R)-4-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z,6R)-4-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (4Z,6R)-4-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 172612421) is (4Z,6R)-4-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (4Z,6R)-4-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (4Z,6R)-4-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is N/C(=C1/CCC[C@@]2(CCCCC2=O)C1=O)c1nc(Cl)c2c(n1)[C@@]1(CCOC1)COC2.
What is the InChIKey of (4Z,6R)-4-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is OHEQPORJDNGIJK-ZOLJVXCJSA-N. The full InChI is InChI=1S/C22H26ClN3O4/c23-19-14-10-30-12-21(8-9-29-11-21)17(14)25-20(26-19)16(24)13-4-3-7-22(18(13)28)6-2-1-5-15(22)27/h1-12,24H2/b16-13-/t21-,22-/m1/s1.
What are the key properties of (4Z,6R)-4-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 431.92 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6R)-4-[amino-[(8R)-4-chlorospiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 172612421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).