tert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium

C23H32N5O2+ — CID 144786696

IUPACtert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium
SMILES[H]/N=C/C(=C\[NH2+]C(C)(C)C)c1cc(O[C@H](C)[C@H]2CNC(=O)C2)c2c(c1)ncn2C1CC1
InChIInChI=1S/C23H31N5O2/c1-14(16-9-21(29)25-11-16)30-20-8-15(17(10-24)12-27-23(2,3)4)7-19-22(20)28(13-26-19)18-5-6-18/h7-8,10,12-14,16,18,24,27H,5-6,9,11H2,1-4H3,(H,25,29)/p+1/b17-12+,24-10+/t14-,16-/m1/s1
InChIKeyXKSWRNFGEKNLKH-YAAVWFICSA-O
MW410.54 g/mol
LogP2.63
Rot. Bonds7

About tert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium

tert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium (PubChem CID 144786696) has the molecular formula C23H32N5O2+ and a molecular weight of 410.54 g/mol. Its IUPAC name is tert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium.

Molecular Properties

Compound Nametert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium
PubChem CID144786696
Molecular FormulaC23H32N5O2+
Molecular Weight410.54 g/mol
Exact Mass410.26
IUPAC Nametert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium
SMILES[H]/N=C/C(=C\[NH2+]C(C)(C)C)c1cc(O[C@H](C)[C@H]2CNC(=O)C2)c2c(c1)ncn2C1CC1
InChIInChI=1S/C23H31N5O2/c1-14(16-9-21(29)25-11-16)30-20-8-15(17(10-24)12-27-23(2,3)4)7-19-22(20)28(13-26-19)18-5-6-18/h7-8,10,12-14,16,18,24,27H,5-6,9,11H2,1-4H3,(H,25,29)/p+1/b17-12+,24-10+/t14-,16-/m1/s1
InChIKeyXKSWRNFGEKNLKH-YAAVWFICSA-O
XLogP2.63
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]-(oxetan-3-yl)azanium
CID 144786629
2-[[3-[1-cyclopropyl-7-[1-(5-oxopyrrolidin-3-yl)ethoxy]benzimidazol-5-yl]-3-iminopropylidene]amino]-2-methylpropanenitrile
CID 123240810
4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 123673608
4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 123245617
4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 123981528
4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123702258
4-[1-[6-[4-(4-acetylpiperazin-1-yl)-3-methoxyphenyl]-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123899629
4-[1-[6-(1-tert-butylpyrazol-4-yl)-3-methylbenzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 123282918
(4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 162323720
4-[1-[3-cyclopropyl-6-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123475365
4-[1-[3-cyclopropyl-6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123712243
4-[1-(6-but-2-en-2-yl-3-cyclopropylpyrazolo[1,5-a]pyridin-4-yl)oxyethyl]pyrrolidin-2-one
CID 123477168

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium?
The IUPAC name of tert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium (CID 144786696) is tert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium.
What is the SMILES notation for tert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium?
The canonical SMILES for tert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium is [H]/N=C/C(=C\[NH2+]C(C)(C)C)c1cc(O[C@H](C)[C@H]2CNC(=O)C2)c2c(c1)ncn2C1CC1.
What is the InChIKey of tert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium?
The InChIKey is XKSWRNFGEKNLKH-YAAVWFICSA-O. The full InChI is InChI=1S/C23H31N5O2/c1-14(16-9-21(29)25-11-16)30-20-8-15(17(10-24)12-27-23(2,3)4)7-19-22(20)28(13-26-19)18-5-6-18/h7-8,10,12-14,16,18,24,27H,5-6,9,11H2,1-4H3,(H,25,29)/p+1/b17-12+,24-10+/t14-,16-/m1/s1.
What are the key properties of tert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium?
tert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium has a molecular weight of 410.54 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium is sourced from PubChem (CID 144786696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).