[(2Z)-1-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(methylhydrazinylidene)ethylidene]azanium

C25H36N7O3+ — CID 168910350

IUPAC[(2Z)-1-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(methylhydrazinylidene)ethylidene]azanium
SMILESCN/N=C\C(=[NH2+])c1cc(OC[C@@H]2CCCN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C25H35N7O3/c1-28-29-14-18(26)19-13-21(35-15-16-7-6-12-32(16)2)31-24(30-19)22(27)17-8-5-11-25(23(17)34)10-4-3-9-20(25)33/h13-14,16,26,28H,3-12,15,27H2,1-2H3/p+1/b22-17-,26-18?,29-14-/t16-,25+/m0/s1
InChIKeySZENTTUNDFKXOH-QYSADLKPSA-O
MW482.61 g/mol
LogP0.26
Rot. Bonds7

About [(2Z)-1-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(methylhydrazinylidene)ethylidene]azanium

[(2Z)-1-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(methylhydrazinylidene)ethylidene]azanium (PubChem CID 168910350) has the molecular formula C25H36N7O3+ and a molecular weight of 482.61 g/mol. Its IUPAC name is [(2Z)-1-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(methylhydrazinylidene)ethylidene]azanium.

Molecular Properties

Compound Name[(2Z)-1-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(methylhydrazinylidene)ethylidene]azanium
PubChem CID168910350
Molecular FormulaC25H36N7O3+
Molecular Weight482.61 g/mol
Exact Mass482.29
IUPAC Name[(2Z)-1-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(methylhydrazinylidene)ethylidene]azanium
SMILESCN/N=C\C(=[NH2+])c1cc(OC[C@@H]2CCCN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1
InChIInChI=1S/C25H35N7O3/c1-28-29-14-18(26)19-13-21(35-15-16-7-6-12-32(16)2)31-24(30-19)22(27)17-8-5-11-25(23(17)34)10-4-3-9-20(25)33/h13-14,16,26,28H,3-12,15,27H2,1-2H3/p+1/b22-17-,26-18?,29-14-/t16-,25+/m0/s1
InChIKeySZENTTUNDFKXOH-QYSADLKPSA-O
XLogP0.26
TPSA148.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 [(2Z)-1-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(methylhydrazinylidene)ethylidene]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2Z)-1-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(methylhydrazinylidene)ethylidene]azanium?
The IUPAC name of [(2Z)-1-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(methylhydrazinylidene)ethylidene]azanium (CID 168910350) is [(2Z)-1-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(methylhydrazinylidene)ethylidene]azanium.
What is the SMILES notation for [(2Z)-1-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(methylhydrazinylidene)ethylidene]azanium?
The canonical SMILES for [(2Z)-1-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(methylhydrazinylidene)ethylidene]azanium is CN/N=C\C(=[NH2+])c1cc(OC[C@@H]2CCCN2C)nc(/C(N)=C2\CCC[C@@]3(CCCCC3=O)C2=O)n1.
What is the InChIKey of [(2Z)-1-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(methylhydrazinylidene)ethylidene]azanium?
The InChIKey is SZENTTUNDFKXOH-QYSADLKPSA-O. The full InChI is InChI=1S/C25H35N7O3/c1-28-29-14-18(26)19-13-21(35-15-16-7-6-12-32(16)2)31-24(30-19)22(27)17-8-5-11-25(23(17)34)10-4-3-9-20(25)33/h13-14,16,26,28H,3-12,15,27H2,1-2H3/p+1/b22-17-,26-18?,29-14-/t16-,25+/m0/s1.
What are the key properties of [(2Z)-1-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(methylhydrazinylidene)ethylidene]azanium?
[(2Z)-1-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(methylhydrazinylidene)ethylidene]azanium has a molecular weight of 482.61 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-1-[2-[(Z)-amino-[(6R)-5,11-dioxospiro[5.5]undecan-4-ylidene]methyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]-2-(methylhydrazinylidene)ethylidene]azanium is sourced from PubChem (CID 168910350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).