2-[1-(4-amino-5-chloro-3-pyridinyl)piperidin-4-yl]-N-(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)acetamide

C29H29Cl2N9O — CID 70954902

IUPAC2-[1-(4-amino-5-chloro-3-pyridinyl)piperidin-4-yl]-N-(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)acetamide
SMILESNc1c(Cl)cncc1N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1
InChIInChI=1S/C29H29Cl2N9O/c30-22-14-34-16-25(27(22)32)40-7-5-17(6-8-40)10-26(41)38-24-4-3-20-11-19(24)2-1-18-9-21(13-33-12-18)37-29-35-15-23(31)28(36-20)39-29/h3-4,9,11-17H,1-2,5-8,10H2,(H2,32,34)(H,38,41)(H2,35,36,37,39)
InChIKeyDTFDWQZOWGNVHD-UHFFFAOYSA-N
MW590.52 g/mol
LogP5.99
Rot. Bonds4

About 2-[1-(4-amino-5-chloro-3-pyridinyl)piperidin-4-yl]-N-(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)acetamide

2-[1-(4-amino-5-chloro-3-pyridinyl)piperidin-4-yl]-N-(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)acetamide (PubChem CID 70954902) has the molecular formula C29H29Cl2N9O and a molecular weight of 590.52 g/mol. Its IUPAC name is 2-[1-(4-amino-5-chloro-3-pyridinyl)piperidin-4-yl]-N-(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)acetamide.

Molecular Properties

Compound Name2-[1-(4-amino-5-chloro-3-pyridinyl)piperidin-4-yl]-N-(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)acetamide
PubChem CID70954902
Molecular FormulaC29H29Cl2N9O
Molecular Weight590.52 g/mol
Exact Mass589.19
IUPAC Name2-[1-(4-amino-5-chloro-3-pyridinyl)piperidin-4-yl]-N-(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)acetamide
SMILESNc1c(Cl)cncc1N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1
InChIInChI=1S/C29H29Cl2N9O/c30-22-14-34-16-25(27(22)32)40-7-5-17(6-8-40)10-26(41)38-24-4-3-20-11-19(24)2-1-18-9-21(13-33-12-18)37-29-35-15-23(31)28(36-20)39-29/h3-4,9,11-17H,1-2,5-8,10H2,(H2,32,34)(H,38,41)(H2,35,36,37,39)
InChIKeyDTFDWQZOWGNVHD-UHFFFAOYSA-N
XLogP5.99
TPSA133.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.52
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[1-(4-amino-5-chloro-3-pyridinyl)piperidin-4-yl]-N-(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)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-5-chloro-3-pyridinyl)piperidin-4-yl]-N-(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)acetamide?
The IUPAC name of 2-[1-(4-amino-5-chloro-3-pyridinyl)piperidin-4-yl]-N-(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)acetamide (CID 70954902) is 2-[1-(4-amino-5-chloro-3-pyridinyl)piperidin-4-yl]-N-(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)acetamide.
What is the SMILES notation for 2-[1-(4-amino-5-chloro-3-pyridinyl)piperidin-4-yl]-N-(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)acetamide?
The canonical SMILES for 2-[1-(4-amino-5-chloro-3-pyridinyl)piperidin-4-yl]-N-(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)acetamide is Nc1c(Cl)cncc1N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.
What is the InChIKey of 2-[1-(4-amino-5-chloro-3-pyridinyl)piperidin-4-yl]-N-(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)acetamide?
The InChIKey is DTFDWQZOWGNVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N9O/c30-22-14-34-16-25(27(22)32)40-7-5-17(6-8-40)10-26(41)38-24-4-3-20-11-19(24)2-1-18-9-21(13-33-12-18)37-29-35-15-23(31)28(36-20)39-29/h3-4,9,11-17H,1-2,5-8,10H2,(H2,32,34)(H,38,41)(H2,35,36,37,39).
What are the key properties of 2-[1-(4-amino-5-chloro-3-pyridinyl)piperidin-4-yl]-N-(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)acetamide?
2-[1-(4-amino-5-chloro-3-pyridinyl)piperidin-4-yl]-N-(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)acetamide has a molecular weight of 590.52 g/mol, XLogP of 5.99, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-5-chloro-3-pyridinyl)piperidin-4-yl]-N-(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)acetamide is sourced from PubChem (CID 70954902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).