About [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-spiro[2.3]hexan-5-ylcarbamate
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-spiro[2.3]hexan-5-ylcarbamate (PubChem CID 145423885) has the molecular formula C23H35N5O3
and a molecular weight of 429.57 g/mol. Its IUPAC name is [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-spiro[2.3]hexan-5-ylcarbamate.
Molecular Properties
| Compound Name | [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-spiro[2.3]hexan-5-ylcarbamate |
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| PubChem CID | 145423885 |
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| Molecular Formula | C23H35N5O3 |
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| Molecular Weight | 429.57 g/mol |
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| Exact Mass | 429.27 |
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| IUPAC Name | [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-spiro[2.3]hexan-5-ylcarbamate |
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| SMILES | CN(N)/C(COC(=O)N(C)C1CC2(CC2)C1)=C(\N)c1ccc(OC2CCCCC2)cn1 |
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| InChI | InChI=1S/C23H35N5O3/c1-27(16-12-23(13-16)10-11-23)22(29)30-15-20(28(2)25)21(24)19-9-8-18(14-26-19)31-17-6-4-3-5-7-17/h8-9,14,16-17H,3-7,10-13,15,24-25H2,1-2H3/b21-20- |
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| InChIKey | YEJDEDWNGHWRGR-MRCUWXFGSA-N |
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| XLogP | 3.24 |
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| TPSA | 106.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 429.57 |
| LogP ≤ 5 | 3.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-spiro[2.3]hexan-5-ylcarbamate?
The IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-spiro[2.3]hexan-5-ylcarbamate (CID 145423885) is [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-spiro[2.3]hexan-5-ylcarbamate.
What is the SMILES notation for [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-spiro[2.3]hexan-5-ylcarbamate?
The canonical SMILES for [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-spiro[2.3]hexan-5-ylcarbamate is CN(N)/C(COC(=O)N(C)C1CC2(CC2)C1)=C(\N)c1ccc(OC2CCCCC2)cn1.
What is the InChIKey of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-spiro[2.3]hexan-5-ylcarbamate?
The InChIKey is YEJDEDWNGHWRGR-MRCUWXFGSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-27(16-12-23(13-16)10-11-23)22(29)30-15-20(28(2)25)21(24)19-9-8-18(14-26-19)31-17-6-4-3-5-7-17/h8-9,14,16-17H,3-7,10-13,15,24-25H2,1-2H3/b21-20-.
What are the key properties of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-spiro[2.3]hexan-5-ylcarbamate?
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-spiro[2.3]hexan-5-ylcarbamate has a molecular weight of 429.57 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-spiro[2.3]hexan-5-ylcarbamate is sourced from PubChem (CID 145423885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).