methyl 2-[4-[5-[3-(tert-butylamino)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]phenyl]acetate

C30H30Cl2N8O4 — CID 58116706

IUPACmethyl 2-[4-[5-[3-(tert-butylamino)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cc(C(CC(=O)NC(C)(C)C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1
InChIInChI=1S/C30H30Cl2N8O4/c1-30(2,3)35-27(42)16-24(34-26(41)12-9-20-14-21(31)10-11-25(20)40-17-33-38-39-40)22-15-23(36-37-29(22)32)19-7-5-18(6-8-19)13-28(43)44-4/h5-12,14-15,17,24H,13,16H2,1-4H3,(H,34,41)(H,35,42)/b12-9+
InChIKeyXUTSPOPSZHQJQG-FMIVXFBMSA-N
MW637.53 g/mol
LogP4.32
Rot. Bonds10

About methyl 2-[4-[5-[3-(tert-butylamino)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]phenyl]acetate

methyl 2-[4-[5-[3-(tert-butylamino)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]phenyl]acetate (PubChem CID 58116706) has the molecular formula C30H30Cl2N8O4 and a molecular weight of 637.53 g/mol. Its IUPAC name is methyl 2-[4-[5-[3-(tert-butylamino)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[5-[3-(tert-butylamino)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]phenyl]acetate
PubChem CID58116706
Molecular FormulaC30H30Cl2N8O4
Molecular Weight637.53 g/mol
Exact Mass636.18
IUPAC Namemethyl 2-[4-[5-[3-(tert-butylamino)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2cc(C(CC(=O)NC(C)(C)C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1
InChIInChI=1S/C30H30Cl2N8O4/c1-30(2,3)35-27(42)16-24(34-26(41)12-9-20-14-21(31)10-11-25(20)40-17-33-38-39-40)22-15-23(36-37-29(22)32)19-7-5-18(6-8-19)13-28(43)44-4/h5-12,14-15,17,24H,13,16H2,1-4H3,(H,34,41)(H,35,42)/b12-9+
InChIKeyXUTSPOPSZHQJQG-FMIVXFBMSA-N
XLogP4.32
TPSA153.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.53
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-[3-(tert-butylamino)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[5-[3-(tert-butylamino)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]phenyl]acetate (CID 58116706) is methyl 2-[4-[5-[3-(tert-butylamino)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[5-[3-(tert-butylamino)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[5-[3-(tert-butylamino)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]phenyl]acetate is COC(=O)Cc1ccc(-c2cc(C(CC(=O)NC(C)(C)C)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)c(Cl)nn2)cc1.
What is the InChIKey of methyl 2-[4-[5-[3-(tert-butylamino)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]phenyl]acetate?
The InChIKey is XUTSPOPSZHQJQG-FMIVXFBMSA-N. The full InChI is InChI=1S/C30H30Cl2N8O4/c1-30(2,3)35-27(42)16-24(34-26(41)12-9-20-14-21(31)10-11-25(20)40-17-33-38-39-40)22-15-23(36-37-29(22)32)19-7-5-18(6-8-19)13-28(43)44-4/h5-12,14-15,17,24H,13,16H2,1-4H3,(H,34,41)(H,35,42)/b12-9+.
What are the key properties of methyl 2-[4-[5-[3-(tert-butylamino)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]phenyl]acetate?
methyl 2-[4-[5-[3-(tert-butylamino)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]phenyl]acetate has a molecular weight of 637.53 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-[3-(tert-butylamino)-1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-oxopropyl]-6-chloropyridazin-3-yl]phenyl]acetate is sourced from PubChem (CID 58116706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).