methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyrrolidin-3-ylethyl]pyridazin-4-yl]phenyl]carbamate

About methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyrrolidin-3-ylethyl]pyridazin-4-yl]phenyl]carbamate

methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyrrolidin-3-ylethyl]pyridazin-4-yl]phenyl]carbamate (PubChem CID 123386981) has the molecular formula C28H27Cl2N9O3 and a molecular weight of 608.49 g/mol. Its IUPAC name is methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyrrolidin-3-ylethyl]pyridazin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Name	methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyrrolidin-3-ylethyl]pyridazin-4-yl]phenyl]carbamate
PubChem CID	123386981
Molecular Formula	C28H27Cl2N9O3
Molecular Weight	608.49 g/mol
Exact Mass	607.16
IUPAC Name	methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyrrolidin-3-ylethyl]pyridazin-4-yl]phenyl]carbamate
SMILES	COC(=O)Nc1ccc(-c2cc([C@H](CC3CCNC3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1
InChI	InChI=1S/C28H27Cl2N9O3/c1-42-28(41)33-21-6-2-18(3-7-21)22-14-24(35-36-27(22)30)23(12-17-10-11-31-15-17)34-26(40)9-4-19-13-20(29)5-8-25(19)39-16-32-37-38-39/h2-9,13-14,16-17,23,31H,10-12,15H2,1H3,(H,33,41)(H,34,40)/t17?,23-/m0/s1
InChIKey	HAXUBPUJOMUJGO-VXLWULRPSA-N
XLogP	4.47
TPSA	148.84 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.49
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyrrolidin-3-ylethyl]pyridazin-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyrrolidin-3-ylethyl]pyridazin-4-yl]phenyl]carbamate (CID 123386981) is methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyrrolidin-3-ylethyl]pyridazin-4-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyrrolidin-3-ylethyl]pyridazin-4-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyrrolidin-3-ylethyl]pyridazin-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc([C@H](CC3CCNC3)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1.

What is the InChIKey of methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyrrolidin-3-ylethyl]pyridazin-4-yl]phenyl]carbamate?

The InChIKey is HAXUBPUJOMUJGO-VXLWULRPSA-N. The full InChI is InChI=1S/C28H27Cl2N9O3/c1-42-28(41)33-21-6-2-18(3-7-21)22-14-24(35-36-27(22)30)23(12-17-10-11-31-15-17)34-26(40)9-4-19-13-20(29)5-8-25(19)39-16-32-37-38-39/h2-9,13-14,16-17,23,31H,10-12,15H2,1H3,(H,33,41)(H,34,40)/t17?,23-/m0/s1.

What are the key properties of methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyrrolidin-3-ylethyl]pyridazin-4-yl]phenyl]carbamate?

methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyrrolidin-3-ylethyl]pyridazin-4-yl]phenyl]carbamate has a molecular weight of 608.49 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-chloro-6-[(1S)-1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-pyrrolidin-3-ylethyl]pyridazin-4-yl]phenyl]carbamate is sourced from PubChem (CID 123386981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).