(Z)-2-[(5S)-5-[5-amino-4-(2-methylpyrrolidine-1-carbonyl)imidazol-1-yl]-2-methylcyclohexen-1-yl]-3-(methylamino)but-2-enal

C21H31N5O2 — CID 146284630

IUPAC(Z)-2-[(5S)-5-[5-amino-4-(2-methylpyrrolidine-1-carbonyl)imidazol-1-yl]-2-methylcyclohexen-1-yl]-3-(methylamino)but-2-enal
SMILESCN/C(C)=C(\C=O)C1=C(C)CC[C@H](n2cnc(C(=O)N3CCCC3C)c2N)C1
InChIInChI=1S/C21H31N5O2/c1-13-7-8-16(10-17(13)18(11-27)15(3)23-4)26-12-24-19(20(26)22)21(28)25-9-5-6-14(25)2/h11-12,14,16,23H,5-10,22H2,1-4H3/b18-15+/t14?,16-/m0/s1
InChIKeyQQNLOJPDXMPVKY-SBZXHKFXSA-N
MW385.51 g/mol
LogP2.82
Rot. Bonds5

About (Z)-2-[(5S)-5-[5-amino-4-(2-methylpyrrolidine-1-carbonyl)imidazol-1-yl]-2-methylcyclohexen-1-yl]-3-(methylamino)but-2-enal

(Z)-2-[(5S)-5-[5-amino-4-(2-methylpyrrolidine-1-carbonyl)imidazol-1-yl]-2-methylcyclohexen-1-yl]-3-(methylamino)but-2-enal (PubChem CID 146284630) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (Z)-2-[(5S)-5-[5-amino-4-(2-methylpyrrolidine-1-carbonyl)imidazol-1-yl]-2-methylcyclohexen-1-yl]-3-(methylamino)but-2-enal.

Molecular Properties

Compound Name(Z)-2-[(5S)-5-[5-amino-4-(2-methylpyrrolidine-1-carbonyl)imidazol-1-yl]-2-methylcyclohexen-1-yl]-3-(methylamino)but-2-enal
PubChem CID146284630
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name(Z)-2-[(5S)-5-[5-amino-4-(2-methylpyrrolidine-1-carbonyl)imidazol-1-yl]-2-methylcyclohexen-1-yl]-3-(methylamino)but-2-enal
SMILESCN/C(C)=C(\C=O)C1=C(C)CC[C@H](n2cnc(C(=O)N3CCCC3C)c2N)C1
InChIInChI=1S/C21H31N5O2/c1-13-7-8-16(10-17(13)18(11-27)15(3)23-4)26-12-24-19(20(26)22)21(28)25-9-5-6-14(25)2/h11-12,14,16,23H,5-10,22H2,1-4H3/b18-15+/t14?,16-/m0/s1
InChIKeyQQNLOJPDXMPVKY-SBZXHKFXSA-N
XLogP2.82
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-[(5S)-5-[5-amino-4-(2-methylpyrrolidine-1-carbonyl)imidazol-1-yl]-2-methylcyclohexen-1-yl]-3-(methylamino)but-2-enal with MolForge

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Related Compounds

(5S)-5-[5-amino-4-[(2S)-2-methylpyrrolidine-1-carbonyl]imidazol-1-yl]-N-(cyclopropylmethyl)-2-[2-[(1R,2R)-2-fluorocyclopropyl]-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167559368
(4-amino-1-ethylpyrazol-3-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 65357847
[(2R)-2-methylpyrrolidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 145068291
(6-amino-3-pyridinyl)-(2-methylpyrrolidin-1-yl)methanone
CID 62151940
(3-amino-2-pyridinyl)-(2-methylazepan-1-yl)methanone
CID 104742375
1-(2-fluorophenyl)-6-methyl-3-[(2S)-2-methylpiperidine-1-carbonyl]pyridazin-4-one
CID 51644039
[(2R)-2-methylpyrrolidin-1-yl]-(1,7-naphthyridin-8-yl)methanone
CID 123840614
(5-amino-1-propan-2-ylpyrazol-4-yl)-(2-methylpiperidin-1-yl)methanone
CID 146680677
(1-methyl-4-nitropyrazol-3-yl)-(2-methylpiperidin-1-yl)methanone
CID 17026783
(2-methylpyrrolidin-1-yl)-(5-methylthiophen-2-yl)methanone
CID 18711915
1-(4-amino-1-methylpyrazole-3-carbonyl)-N-methylpyrrolidine-2-carboxamide
CID 65354173
(6-methyl-3-pyridinyl)-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 10058742

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(5S)-5-[5-amino-4-(2-methylpyrrolidine-1-carbonyl)imidazol-1-yl]-2-methylcyclohexen-1-yl]-3-(methylamino)but-2-enal?
The IUPAC name of (Z)-2-[(5S)-5-[5-amino-4-(2-methylpyrrolidine-1-carbonyl)imidazol-1-yl]-2-methylcyclohexen-1-yl]-3-(methylamino)but-2-enal (CID 146284630) is (Z)-2-[(5S)-5-[5-amino-4-(2-methylpyrrolidine-1-carbonyl)imidazol-1-yl]-2-methylcyclohexen-1-yl]-3-(methylamino)but-2-enal.
What is the SMILES notation for (Z)-2-[(5S)-5-[5-amino-4-(2-methylpyrrolidine-1-carbonyl)imidazol-1-yl]-2-methylcyclohexen-1-yl]-3-(methylamino)but-2-enal?
The canonical SMILES for (Z)-2-[(5S)-5-[5-amino-4-(2-methylpyrrolidine-1-carbonyl)imidazol-1-yl]-2-methylcyclohexen-1-yl]-3-(methylamino)but-2-enal is CN/C(C)=C(\C=O)C1=C(C)CC[C@H](n2cnc(C(=O)N3CCCC3C)c2N)C1.
What is the InChIKey of (Z)-2-[(5S)-5-[5-amino-4-(2-methylpyrrolidine-1-carbonyl)imidazol-1-yl]-2-methylcyclohexen-1-yl]-3-(methylamino)but-2-enal?
The InChIKey is QQNLOJPDXMPVKY-SBZXHKFXSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-13-7-8-16(10-17(13)18(11-27)15(3)23-4)26-12-24-19(20(26)22)21(28)25-9-5-6-14(25)2/h11-12,14,16,23H,5-10,22H2,1-4H3/b18-15+/t14?,16-/m0/s1.
What are the key properties of (Z)-2-[(5S)-5-[5-amino-4-(2-methylpyrrolidine-1-carbonyl)imidazol-1-yl]-2-methylcyclohexen-1-yl]-3-(methylamino)but-2-enal?
(Z)-2-[(5S)-5-[5-amino-4-(2-methylpyrrolidine-1-carbonyl)imidazol-1-yl]-2-methylcyclohexen-1-yl]-3-(methylamino)but-2-enal has a molecular weight of 385.51 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(5S)-5-[5-amino-4-(2-methylpyrrolidine-1-carbonyl)imidazol-1-yl]-2-methylcyclohexen-1-yl]-3-(methylamino)but-2-enal is sourced from PubChem (CID 146284630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).