(4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-[(2Z)-2-(oxan-2-ylhydrazinylidene)ethanimidoyl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

C30H43N7O4 — CID 168910486

IUPAC(4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-[(2Z)-2-(oxan-2-ylhydrazinylidene)ethanimidoyl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILES[H]/N=C(\C=N/NC1CCCCO1)c1cc(O[C@@H](C)C2CCCN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C30H43N7O4/c1-19(23-10-8-15-37(23)2)41-26-17-22(21(31)18-33-36-25-12-4-6-16-40-25)34-29(35-26)27(32)20-9-7-14-30(28(20)39)13-5-3-11-24(30)38/h17-19,23,25,31,36H,3-16,32H2,1-2H3/b27-20-,31-21+,33-18-/t19-,23?,25?,30+/m0/s1
InChIKeyYWGFPORNXBDVOL-CPCLPNKESA-N
MW565.72 g/mol
LogP3.36
Rot. Bonds8

About (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-[(2Z)-2-(oxan-2-ylhydrazinylidene)ethanimidoyl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione

(4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-[(2Z)-2-(oxan-2-ylhydrazinylidene)ethanimidoyl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (PubChem CID 168910486) has the molecular formula C30H43N7O4 and a molecular weight of 565.72 g/mol. Its IUPAC name is (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-[(2Z)-2-(oxan-2-ylhydrazinylidene)ethanimidoyl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.

Molecular Properties

Compound Name(4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-[(2Z)-2-(oxan-2-ylhydrazinylidene)ethanimidoyl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
PubChem CID168910486
Molecular FormulaC30H43N7O4
Molecular Weight565.72 g/mol
Exact Mass565.34
IUPAC Name(4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-[(2Z)-2-(oxan-2-ylhydrazinylidene)ethanimidoyl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione
SMILES[H]/N=C(\C=N/NC1CCCCO1)c1cc(O[C@@H](C)C2CCCN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C30H43N7O4/c1-19(23-10-8-15-37(23)2)41-26-17-22(21(31)18-33-36-25-12-4-6-16-40-25)34-29(35-26)27(32)20-9-7-14-30(28(20)39)13-5-3-11-24(30)38/h17-19,23,25,31,36H,3-16,32H2,1-2H3/b27-20-,31-21+,33-18-/t19-,23?,25?,30+/m0/s1
InChIKeyYWGFPORNXBDVOL-CPCLPNKESA-N
XLogP3.36
TPSA155.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.72
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-[(2Z)-2-(oxan-2-ylhydrazinylidene)ethanimidoyl]pyrimidin-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-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-[(2Z)-2-(oxan-2-ylhydrazinylidene)ethanimidoyl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The IUPAC name of (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-[(2Z)-2-(oxan-2-ylhydrazinylidene)ethanimidoyl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione (CID 168910486) is (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-[(2Z)-2-(oxan-2-ylhydrazinylidene)ethanimidoyl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione.
What is the SMILES notation for (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-[(2Z)-2-(oxan-2-ylhydrazinylidene)ethanimidoyl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The canonical SMILES for (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-[(2Z)-2-(oxan-2-ylhydrazinylidene)ethanimidoyl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is [H]/N=C(\C=N/NC1CCCCO1)c1cc(O[C@@H](C)C2CCCN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1.
What is the InChIKey of (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-[(2Z)-2-(oxan-2-ylhydrazinylidene)ethanimidoyl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
The InChIKey is YWGFPORNXBDVOL-CPCLPNKESA-N. The full InChI is InChI=1S/C30H43N7O4/c1-19(23-10-8-15-37(23)2)41-26-17-22(21(31)18-33-36-25-12-4-6-16-40-25)34-29(35-26)27(32)20-9-7-14-30(28(20)39)13-5-3-11-24(30)38/h17-19,23,25,31,36H,3-16,32H2,1-2H3/b27-20-,31-21+,33-18-/t19-,23?,25?,30+/m0/s1.
What are the key properties of (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-[(2Z)-2-(oxan-2-ylhydrazinylidene)ethanimidoyl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione?
(4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-[(2Z)-2-(oxan-2-ylhydrazinylidene)ethanimidoyl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione has a molecular weight of 565.72 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6R)-4-[amino-[4-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-6-[(2Z)-2-(oxan-2-ylhydrazinylidene)ethanimidoyl]pyrimidin-2-yl]methylidene]spiro[5.5]undecane-5,11-dione is sourced from PubChem (CID 168910486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).