3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea

C22H25N5O2 — CID 87086500

IUPAC3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)N[C@@H]1CCN2c3ccc(C#N)cc3N(C)c3ccccc3[C@H]2C1
InChIInChI=1S/C22H25N5O2/c1-25-18-7-5-4-6-17(18)20-13-16(24-22(28)26(2)29-3)10-11-27(20)19-9-8-15(14-23)12-21(19)25/h4-9,12,16,20H,10-11,13H2,1-3H3,(H,24,28)/t16-,20-/m1/s1
InChIKeyBUNVTSVZSCDTND-OXQOHEQNSA-N
MW391.48 g/mol
LogP3.55
Rot. Bonds2

About 3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea

3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea (PubChem CID 87086500) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea.

Molecular Properties

Compound Name3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea
PubChem CID87086500
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)N[C@@H]1CCN2c3ccc(C#N)cc3N(C)c3ccccc3[C@H]2C1
InChIInChI=1S/C22H25N5O2/c1-25-18-7-5-4-6-17(18)20-13-16(24-22(28)26(2)29-3)10-11-27(20)19-9-8-15(14-23)12-21(19)25/h4-9,12,16,20H,10-11,13H2,1-3H3,(H,24,28)/t16-,20-/m1/s1
InChIKeyBUNVTSVZSCDTND-OXQOHEQNSA-N
XLogP3.55
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea with MolForge

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Related Compounds

N-[(5S,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2,2,2-trifluoroacetamide
CID 87086478
2,2,2-trifluoro-N-[(5S,7R)-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl]acetamide
CID 87086485
N-(17-cyano-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)-2,2,2-trifluoroacetamide
CID 87230517
(5S,7R)-14-methyl-N-propyl-5-[(2,2,2-trifluoroacetyl)amino]-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carboxamide
CID 87086461
N-[(5R,7R)-14-methyl-17-nitro-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-2-(6-sulfanylidenecyclohexa-1,3-dien-1-yl)acetamide
CID 87086517
(5R,7R,14R)-5-[bis(methylamino)sulfamoylamino]-17-cyano-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
CID 143419830
(7S,14S)-5-[(6-methoxypyridazin-3-yl)amino]-14-methyl-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-17-carbonitrile
CID 178045270
2,2,2-trifluoro-N-(19-formyl-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaen-5-yl)acetamide
CID 87086602
N-(17-cyano-9-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)-2,2,2-trifluoroacetamide
CID 87231641
1-cyclopropyl-4-methyl-3-oxo-2H-quinoxaline-6-carbonitrile
CID 117007213
4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile
CID 133457813
methyl 1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 75391876

Frequently Asked Questions

What is the IUPAC name of 3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea?
The IUPAC name of 3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea (CID 87086500) is 3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea.
What is the SMILES notation for 3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea?
The canonical SMILES for 3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea is CON(C)C(=O)N[C@@H]1CCN2c3ccc(C#N)cc3N(C)c3ccccc3[C@H]2C1.
What is the InChIKey of 3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea?
The InChIKey is BUNVTSVZSCDTND-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-25-18-7-5-4-6-17(18)20-13-16(24-22(28)26(2)29-3)10-11-27(20)19-9-8-15(14-23)12-21(19)25/h4-9,12,16,20H,10-11,13H2,1-3H3,(H,24,28)/t16-,20-/m1/s1.
What are the key properties of 3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea?
3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea has a molecular weight of 391.48 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R,7R)-17-cyano-14-methyl-2,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl]-1-methoxy-1-methylurea is sourced from PubChem (CID 87086500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).