1-[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazin-1-yl]-2-methylhexan-1-one

C30H36ClN7O3 — CID 70965024

IUPAC1-[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazin-1-yl]-2-methylhexan-1-one
SMILESCCCCC(C)C(=O)N1CCN(C(=O)COc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1
InChIInChI=1S/C30H36ClN7O3/c1-3-4-5-20(2)29(40)38-12-10-37(11-13-38)27(39)19-41-26-9-8-23-15-22(26)7-6-21-14-24(17-32-16-21)35-30-33-18-25(31)28(34-23)36-30/h8-9,14-18,20H,3-7,10-13,19H2,1-2H3,(H2,33,34,35,36)
InChIKeyUQZXWMPBZOOTFM-UHFFFAOYSA-N
MW578.12 g/mol
LogP4.99
Rot. Bonds7

About 1-[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazin-1-yl]-2-methylhexan-1-one

1-[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazin-1-yl]-2-methylhexan-1-one (PubChem CID 70965024) has the molecular formula C30H36ClN7O3 and a molecular weight of 578.12 g/mol. Its IUPAC name is 1-[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazin-1-yl]-2-methylhexan-1-one.

Molecular Properties

Compound Name1-[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazin-1-yl]-2-methylhexan-1-one
PubChem CID70965024
Molecular FormulaC30H36ClN7O3
Molecular Weight578.12 g/mol
Exact Mass577.26
IUPAC Name1-[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazin-1-yl]-2-methylhexan-1-one
SMILESCCCCC(C)C(=O)N1CCN(C(=O)COc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1
InChIInChI=1S/C30H36ClN7O3/c1-3-4-5-20(2)29(40)38-12-10-37(11-13-38)27(39)19-41-26-9-8-23-15-22(26)7-6-21-14-24(17-32-16-21)35-30-33-18-25(31)28(34-23)36-30/h8-9,14-18,20H,3-7,10-13,19H2,1-2H3,(H2,33,34,35,36)
InChIKeyUQZXWMPBZOOTFM-UHFFFAOYSA-N
XLogP4.99
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.12
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazin-1-yl]-2-methylhexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazin-1-yl]-2-methylhexan-1-one?
The IUPAC name of 1-[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazin-1-yl]-2-methylhexan-1-one (CID 70965024) is 1-[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazin-1-yl]-2-methylhexan-1-one.
What is the SMILES notation for 1-[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazin-1-yl]-2-methylhexan-1-one?
The canonical SMILES for 1-[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazin-1-yl]-2-methylhexan-1-one is CCCCC(C)C(=O)N1CCN(C(=O)COc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.
What is the InChIKey of 1-[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazin-1-yl]-2-methylhexan-1-one?
The InChIKey is UQZXWMPBZOOTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN7O3/c1-3-4-5-20(2)29(40)38-12-10-37(11-13-38)27(39)19-41-26-9-8-23-15-22(26)7-6-21-14-24(17-32-16-21)35-30-33-18-25(31)28(34-23)36-30/h8-9,14-18,20H,3-7,10-13,19H2,1-2H3,(H2,33,34,35,36).
What are the key properties of 1-[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazin-1-yl]-2-methylhexan-1-one?
1-[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazin-1-yl]-2-methylhexan-1-one has a molecular weight of 578.12 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(6-chloro-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)oxy]acetyl]piperazin-1-yl]-2-methylhexan-1-one is sourced from PubChem (CID 70965024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).