methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-3-yl]phenyl]acetate

C30H28Cl2N8O5 — CID 58116704

IUPACmethyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-3-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cc(C(CC(=O)N3CC[C@@H](O)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1
InChIInChI=1S/C30H28Cl2N8O5/c1-45-29(44)12-18-2-4-19(5-3-18)24-14-23(30(32)36-35-24)25(15-28(43)39-11-10-22(41)16-39)34-27(42)9-6-20-13-21(31)7-8-26(20)40-17-33-37-38-40/h2-9,13-14,17,22,25,41H,10-12,15-16H2,1H3,(H,34,42)/b9-6+/t22-,25?/m1/s1
InChIKeyDASGCJSSABDTMH-YPPGBSQUSA-N
MW651.51 g/mol
LogP3.00
Rot. Bonds10

About methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-3-yl]phenyl]acetate

methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-3-yl]phenyl]acetate (PubChem CID 58116704) has the molecular formula C30H28Cl2N8O5 and a molecular weight of 651.51 g/mol. Its IUPAC name is methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-3-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-3-yl]phenyl]acetate
PubChem CID58116704
Molecular FormulaC30H28Cl2N8O5
Molecular Weight651.51 g/mol
Exact Mass650.16
IUPAC Namemethyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-3-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cc(C(CC(=O)N3CC[C@@H](O)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1
InChIInChI=1S/C30H28Cl2N8O5/c1-45-29(44)12-18-2-4-19(5-3-18)24-14-23(30(32)36-35-24)25(15-28(43)39-11-10-22(41)16-39)34-27(42)9-6-20-13-21(31)7-8-26(20)40-17-33-37-38-40/h2-9,13-14,17,22,25,41H,10-12,15-16H2,1H3,(H,34,42)/b9-6+/t22-,25?/m1/s1
InChIKeyDASGCJSSABDTMH-YPPGBSQUSA-N
XLogP3.00
TPSA165.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-3-yl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-3-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-3-yl]phenyl]acetate (CID 58116704) is methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-3-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-3-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-3-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2cc(C(CC(=O)N3CC[C@@H](O)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1.
What is the InChIKey of methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-3-yl]phenyl]acetate?
The InChIKey is DASGCJSSABDTMH-YPPGBSQUSA-N. The full InChI is InChI=1S/C30H28Cl2N8O5/c1-45-29(44)12-18-2-4-19(5-3-18)24-14-23(30(32)36-35-24)25(15-28(43)39-11-10-22(41)16-39)34-27(42)9-6-20-13-21(31)7-8-26(20)40-17-33-37-38-40/h2-9,13-14,17,22,25,41H,10-12,15-16H2,1H3,(H,34,42)/b9-6+/t22-,25?/m1/s1.
What are the key properties of methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-3-yl]phenyl]acetate?
methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-3-yl]phenyl]acetate has a molecular weight of 651.51 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[6-chloro-5-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropyl]pyridazin-3-yl]phenyl]acetate is sourced from PubChem (CID 58116704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).