benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate chloride

C33H36ClN3O7 — CID 134869717

IUPACbenzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate chloride
SMILESCOC(=O)CCc1c(C[n+]2ccccc2)[nH]c(C(=O)c2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCC(=O)OC)c1C.[Cl-]
InChIInChI=1S/C33H35N3O7.ClH/c1-21-24(13-15-27(37)41-3)26(19-36-17-9-6-10-18-36)34-29(21)32(39)31-25(14-16-28(38)42-4)22(2)30(35-31)33(40)43-20-23-11-7-5-8-12-23;/h5-12,17-18H,13-16,19-20H2,1-4H3,(H-,34,35,39,40);1H
InChIKeyOMCZQHRFSROWCZ-UHFFFAOYSA-N
MW622.12 g/mol
LogP1.10
Rot. Bonds13

About benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate chloride

benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate chloride (PubChem CID 134869717) has the molecular formula C33H36ClN3O7 and a molecular weight of 622.12 g/mol. Its IUPAC name is benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate chloride.

Molecular Properties

Compound Namebenzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate chloride
PubChem CID134869717
Molecular FormulaC33H36ClN3O7
Molecular Weight622.12 g/mol
Exact Mass621.22
IUPAC Namebenzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate chloride
SMILESCOC(=O)CCc1c(C[n+]2ccccc2)[nH]c(C(=O)c2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCC(=O)OC)c1C.[Cl-]
InChIInChI=1S/C33H35N3O7.ClH/c1-21-24(13-15-27(37)41-3)26(19-36-17-9-6-10-18-36)34-29(21)32(39)31-25(14-16-28(38)42-4)22(2)30(35-31)33(40)43-20-23-11-7-5-8-12-23;/h5-12,17-18H,13-16,19-20H2,1-4H3,(H-,34,35,39,40);1H
InChIKeyOMCZQHRFSROWCZ-UHFFFAOYSA-N
XLogP1.10
TPSA131.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.12
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl Beta-Carboline-3-Carboxylate
CID 105078
Methyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 107704
Propyl beta-carboline-3-carboxylate
CID 123662
1,1-Dimethylethyl 9H-pyrido(3,4-b)indole-3-carboxylate
CID 124514
Nbbcc
CID 128618
ethyl 6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037317
4-Methoxymethyl-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13041786
sec-butyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 14151061
1-methyl-1,6-dihydro-3H-furo[3',4':5,6]pyrido[3,4-b]indol-3-one
CID 10014421
methyl 4-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 12795669
2-fluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957533
2-methoxyethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957535

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate chloride?
The IUPAC name of benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate chloride (CID 134869717) is benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate chloride.
What is the SMILES notation for benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate chloride?
The canonical SMILES for benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate chloride is COC(=O)CCc1c(C[n+]2ccccc2)[nH]c(C(=O)c2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCC(=O)OC)c1C.[Cl-].
What is the InChIKey of benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate chloride?
The InChIKey is OMCZQHRFSROWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O7.ClH/c1-21-24(13-15-27(37)41-3)26(19-36-17-9-6-10-18-36)34-29(21)32(39)31-25(14-16-28(38)42-4)22(2)30(35-31)33(40)43-20-23-11-7-5-8-12-23;/h5-12,17-18H,13-16,19-20H2,1-4H3,(H-,34,35,39,40);1H.
What are the key properties of benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate chloride?
benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate chloride has a molecular weight of 622.12 g/mol, XLogP of 1.10, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate chloride is sourced from PubChem (CID 134869717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).