4-cyano-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide

C19H29N5O2 — CID 72910394

IUPAC4-cyano-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide
SMILESCC(C)[C@H]1CN(Cc2cncn2C)C[C@@H]1NC(=O)C1(C#N)CCOCC1
InChIInChI=1S/C19H29N5O2/c1-14(2)16-10-24(9-15-8-21-13-23(15)3)11-17(16)22-18(25)19(12-20)4-6-26-7-5-19/h8,13-14,16-17H,4-7,9-11H2,1-3H3,(H,22,25)/t16-,17+/m1/s1
InChIKeyMRMRIBTYOPTHKF-SJORKVTESA-N
MW359.47 g/mol
LogP1.31
Rot. Bonds5

About 4-cyano-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide

4-cyano-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide (PubChem CID 72910394) has the molecular formula C19H29N5O2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-cyano-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide
PubChem CID72910394
Molecular FormulaC19H29N5O2
Molecular Weight359.47 g/mol
Exact Mass359.23
IUPAC Name4-cyano-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide
SMILESCC(C)[C@H]1CN(Cc2cncn2C)C[C@@H]1NC(=O)C1(C#N)CCOCC1
InChIInChI=1S/C19H29N5O2/c1-14(2)16-10-24(9-15-8-21-13-23(15)3)11-17(16)22-18(25)19(12-20)4-6-26-7-5-19/h8,13-14,16-17H,4-7,9-11H2,1-3H3,(H,22,25)/t16-,17+/m1/s1
InChIKeyMRMRIBTYOPTHKF-SJORKVTESA-N
XLogP1.31
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide?
The IUPAC name of 4-cyano-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide (CID 72910394) is 4-cyano-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide.
What is the SMILES notation for 4-cyano-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide?
The canonical SMILES for 4-cyano-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide is CC(C)[C@H]1CN(Cc2cncn2C)C[C@@H]1NC(=O)C1(C#N)CCOCC1.
What is the InChIKey of 4-cyano-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide?
The InChIKey is MRMRIBTYOPTHKF-SJORKVTESA-N. The full InChI is InChI=1S/C19H29N5O2/c1-14(2)16-10-24(9-15-8-21-13-23(15)3)11-17(16)22-18(25)19(12-20)4-6-26-7-5-19/h8,13-14,16-17H,4-7,9-11H2,1-3H3,(H,22,25)/t16-,17+/m1/s1.
What are the key properties of 4-cyano-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide?
4-cyano-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(3R,4S)-1-[(3-methylimidazol-4-yl)methyl]-4-propan-2-ylpyrrolidin-3-yl]oxane-4-carboxamide is sourced from PubChem (CID 72910394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).