potassium [2-[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl]-4-[1-(oxolan-3-yl)pyrazol-4-yl]pyrrol-1-yl]-methylazanide

C23H30KN7O2 — CID 164572719

IUPACpotassium [2-[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl]-4-[1-(oxolan-3-yl)pyrazol-4-yl]pyrrol-1-yl]-methylazanide
SMILES[H]/N=C(\c1cc(-c2cnn(C3CCOC3)c2)cn1[N-]C)N1CC2CCC(C1)N2C(=O)C1CC1.[K+]
InChIInChI=1S/C23H30N7O2.K/c1-25-29-10-16(17-9-26-28(11-17)20-6-7-32-14-20)8-21(29)22(24)27-12-18-4-5-19(13-27)30(18)23(31)15-2-3-15;/h8-11,15,18-20,24H,2-7,12-14H2,1H3;/q-1;+1/b24-22+;
InChIKeyNRKJOTPSYCEKKG-HDPAMLMOSA-N
MW475.64 g/mol
LogP-0.51
Rot. Bonds5

About potassium [2-[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl]-4-[1-(oxolan-3-yl)pyrazol-4-yl]pyrrol-1-yl]-methylazanide

potassium [2-[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl]-4-[1-(oxolan-3-yl)pyrazol-4-yl]pyrrol-1-yl]-methylazanide (PubChem CID 164572719) has the molecular formula C23H30KN7O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is potassium [2-[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl]-4-[1-(oxolan-3-yl)pyrazol-4-yl]pyrrol-1-yl]-methylazanide.

Molecular Properties

Compound Namepotassium [2-[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl]-4-[1-(oxolan-3-yl)pyrazol-4-yl]pyrrol-1-yl]-methylazanide
PubChem CID164572719
Molecular FormulaC23H30KN7O2
Molecular Weight475.64 g/mol
Exact Mass475.21
IUPAC Namepotassium [2-[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl]-4-[1-(oxolan-3-yl)pyrazol-4-yl]pyrrol-1-yl]-methylazanide
SMILES[H]/N=C(\c1cc(-c2cnn(C3CCOC3)c2)cn1[N-]C)N1CC2CCC(C1)N2C(=O)C1CC1.[K+]
InChIInChI=1S/C23H30N7O2.K/c1-25-29-10-16(17-9-26-28(11-17)20-6-7-32-14-20)8-21(29)22(24)27-12-18-4-5-19(13-27)30(18)23(31)15-2-3-15;/h8-11,15,18-20,24H,2-7,12-14H2,1H3;/q-1;+1/b24-22+;
InChIKeyNRKJOTPSYCEKKG-HDPAMLMOSA-N
XLogP-0.51
TPSA93.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze potassium [2-[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl]-4-[1-(oxolan-3-yl)pyrazol-4-yl]pyrrol-1-yl]-methylazanide with MolForge

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Related Compounds

cyclopropyl-[3-[4-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 167161353
5-[1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 67224091
N-[1-methyl-3-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]pyrazolo[3,4-c]pyridin-5-yl]cyclopropanecarboxamide
CID 171839946
N-[[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[4-(1-methylpyrazol-4-yl)-1H-pyrrol-2-yl]methylidene]methanimidamide
CID 167161472
tert-butyl 3-[4-[1-(difluoromethyl)pyrazol-4-yl]-1-(methylamino)pyrrole-2-carboximidoyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167161316
N-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]cyclopentanecarboxamide
CID 97428015
N-[1-(oxolan-3-yl)pyrazol-4-yl]cyclobutanecarboxamide
CID 71810120
1-[2-methyl-4-(oxane-4-carbonyl)-6-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078998
ethane;4-methyl-1-(oxolan-3-yl)pyrazole
CID 143510060
3-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]propanoic acid
CID 129462871
(3R)-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]oxolane-3-carboxamide
CID 97428174
1-(oxolan-3-yl)pyrazole-4-sulfonyl fluoride
CID 154832131

Frequently Asked Questions

What is the IUPAC name of potassium [2-[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl]-4-[1-(oxolan-3-yl)pyrazol-4-yl]pyrrol-1-yl]-methylazanide?
The IUPAC name of potassium [2-[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl]-4-[1-(oxolan-3-yl)pyrazol-4-yl]pyrrol-1-yl]-methylazanide (CID 164572719) is potassium [2-[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl]-4-[1-(oxolan-3-yl)pyrazol-4-yl]pyrrol-1-yl]-methylazanide.
What is the SMILES notation for potassium [2-[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl]-4-[1-(oxolan-3-yl)pyrazol-4-yl]pyrrol-1-yl]-methylazanide?
The canonical SMILES for potassium [2-[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl]-4-[1-(oxolan-3-yl)pyrazol-4-yl]pyrrol-1-yl]-methylazanide is [H]/N=C(\c1cc(-c2cnn(C3CCOC3)c2)cn1[N-]C)N1CC2CCC(C1)N2C(=O)C1CC1.[K+].
What is the InChIKey of potassium [2-[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl]-4-[1-(oxolan-3-yl)pyrazol-4-yl]pyrrol-1-yl]-methylazanide?
The InChIKey is NRKJOTPSYCEKKG-HDPAMLMOSA-N. The full InChI is InChI=1S/C23H30N7O2.K/c1-25-29-10-16(17-9-26-28(11-17)20-6-7-32-14-20)8-21(29)22(24)27-12-18-4-5-19(13-27)30(18)23(31)15-2-3-15;/h8-11,15,18-20,24H,2-7,12-14H2,1H3;/q-1;+1/b24-22+;.
What are the key properties of potassium [2-[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl]-4-[1-(oxolan-3-yl)pyrazol-4-yl]pyrrol-1-yl]-methylazanide?
potassium [2-[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl]-4-[1-(oxolan-3-yl)pyrazol-4-yl]pyrrol-1-yl]-methylazanide has a molecular weight of 475.64 g/mol, XLogP of -0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [2-[8-(cyclopropanecarbonyl)-3,8-diazabicyclo[3.2.1]octane-3-carboximidoyl]-4-[1-(oxolan-3-yl)pyrazol-4-yl]pyrrol-1-yl]-methylazanide is sourced from PubChem (CID 164572719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).