methyl 6-[[7-[(6-acetyloxy-2-pyridinyl)methyl]-4-methyl-10-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylate

C33H45N7O4 — CID 145093390

IUPACmethyl 6-[[7-[(6-acetyloxy-2-pyridinyl)methyl]-4-methyl-10-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylate
SMILESCNc1ccc(CN2CCN(Cc3cccc(OC(C)=O)n3)CCN(C)CCN(Cc3cccc(C(=O)OC)n3)CC2)cc1
InChIInChI=1S/C33H45N7O4/c1-26(41)44-32-10-6-8-30(36-32)25-40-18-16-37(3)15-17-39(24-29-7-5-9-31(35-29)33(42)43-4)21-19-38(20-22-40)23-27-11-13-28(34-2)14-12-27/h5-14,34H,15-25H2,1-4H3
InChIKeyBIXWLSNJFGSQAQ-UHFFFAOYSA-N
MW603.77 g/mol
LogP2.98
Rot. Bonds9

About methyl 6-[[7-[(6-acetyloxy-2-pyridinyl)methyl]-4-methyl-10-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylate

methyl 6-[[7-[(6-acetyloxy-2-pyridinyl)methyl]-4-methyl-10-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 145093390) has the molecular formula C33H45N7O4 and a molecular weight of 603.77 g/mol. Its IUPAC name is methyl 6-[[7-[(6-acetyloxy-2-pyridinyl)methyl]-4-methyl-10-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[7-[(6-acetyloxy-2-pyridinyl)methyl]-4-methyl-10-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylate
PubChem CID145093390
Molecular FormulaC33H45N7O4
Molecular Weight603.77 g/mol
Exact Mass603.35
IUPAC Namemethyl 6-[[7-[(6-acetyloxy-2-pyridinyl)methyl]-4-methyl-10-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylate
SMILESCNc1ccc(CN2CCN(Cc3cccc(OC(C)=O)n3)CCN(C)CCN(Cc3cccc(C(=O)OC)n3)CC2)cc1
InChIInChI=1S/C33H45N7O4/c1-26(41)44-32-10-6-8-30(36-32)25-40-18-16-37(3)15-17-39(24-29-7-5-9-31(35-29)33(42)43-4)21-19-38(20-22-40)23-27-11-13-28(34-2)14-12-27/h5-14,34H,15-25H2,1-4H3
InChIKeyBIXWLSNJFGSQAQ-UHFFFAOYSA-N
XLogP2.98
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 6-[[7-[(6-acetyloxy-2-pyridinyl)methyl]-4-methyl-10-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
CID 59290933
tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 170903622
methyl 6-[[4-(aminomethyl)piperidin-1-yl]methyl]pyridine-2-carboxylate
CID 106905061
methyl 5-[(4-methylpiperazin-1-yl)methyl]pyridine-2-carboxylate
CID 121249779
methyl 6-[(3-hydroxyazetidin-1-yl)methyl]pyridine-2-carboxylate
CID 106905265
methyl 6-[(2-oxopiperidin-1-yl)methyl]pyridine-2-carboxylate
CID 169097481
methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate
CID 108743743
[3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108765955
1-benzyl-4-[(6-methoxy-2-pyridinyl)methyl]piperazine
CID 172891684
6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid
CID 153484978
methyl 6-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]pyridine-2-carboxylate
CID 106905294
[4-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108743623

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[7-[(6-acetyloxy-2-pyridinyl)methyl]-4-methyl-10-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[7-[(6-acetyloxy-2-pyridinyl)methyl]-4-methyl-10-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylate (CID 145093390) is methyl 6-[[7-[(6-acetyloxy-2-pyridinyl)methyl]-4-methyl-10-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[7-[(6-acetyloxy-2-pyridinyl)methyl]-4-methyl-10-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[7-[(6-acetyloxy-2-pyridinyl)methyl]-4-methyl-10-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylate is CNc1ccc(CN2CCN(Cc3cccc(OC(C)=O)n3)CCN(C)CCN(Cc3cccc(C(=O)OC)n3)CC2)cc1.
What is the InChIKey of methyl 6-[[7-[(6-acetyloxy-2-pyridinyl)methyl]-4-methyl-10-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is BIXWLSNJFGSQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O4/c1-26(41)44-32-10-6-8-30(36-32)25-40-18-16-37(3)15-17-39(24-29-7-5-9-31(35-29)33(42)43-4)21-19-38(20-22-40)23-27-11-13-28(34-2)14-12-27/h5-14,34H,15-25H2,1-4H3.
What are the key properties of methyl 6-[[7-[(6-acetyloxy-2-pyridinyl)methyl]-4-methyl-10-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylate?
methyl 6-[[7-[(6-acetyloxy-2-pyridinyl)methyl]-4-methyl-10-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 603.77 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[7-[(6-acetyloxy-2-pyridinyl)methyl]-4-methyl-10-[[4-(methylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 145093390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).