4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid

C22H30N4O3 — CID 71693105

IUPAC4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
SMILESCC1=C[C@@H](CNC(=O)CCC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2ccncc2[nH]1
InChIInChI=1S/C22H30N4O3/c1-13(2)17-9-15(10-20-25-18-6-7-23-12-19(18)26-20)14(3)8-16(17)11-24-21(27)4-5-22(28)29/h6-8,12-13,15-17H,4-5,9-11H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)/t15-,16-,17-/m0/s1
InChIKeyBYQNPKJKGRJTID-ULQDDVLXSA-N
MW398.51 g/mol
LogP3.34
Rot. Bonds8

About 4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid

4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid (PubChem CID 71693105) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
PubChem CID71693105
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
SMILESCC1=C[C@@H](CNC(=O)CCC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2ccncc2[nH]1
InChIInChI=1S/C22H30N4O3/c1-13(2)17-9-15(10-20-25-18-6-7-23-12-19(18)26-20)14(3)8-16(17)11-24-21(27)4-5-22(28)29/h6-8,12-13,15-17H,4-5,9-11H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)/t15-,16-,17-/m0/s1
InChIKeyBYQNPKJKGRJTID-ULQDDVLXSA-N
XLogP3.34
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid (CID 71693105) is 4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid is CC1=C[C@@H](CNC(=O)CCC(=O)O)[C@H](C(C)C)C[C@H]1Cc1nc2ccncc2[nH]1.
What is the InChIKey of 4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is BYQNPKJKGRJTID-ULQDDVLXSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-13(2)17-9-15(10-20-25-18-6-7-23-12-19(18)26-20)14(3)8-16(17)11-24-21(27)4-5-22(28)29/h6-8,12-13,15-17H,4-5,9-11H2,1-3H3,(H,24,27)(H,25,26)(H,28,29)/t15-,16-,17-/m0/s1.
What are the key properties of 4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid?
4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 398.51 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 71693105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).