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)-2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

C34H32ClF6N7O7 — CID 86636207

IUPACN-(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)-2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1occc1C(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H30ClN7O3.2C2HF3O2/c1-18-24(8-11-41-18)29(40)38-9-6-19(7-10-38)13-27(39)36-26-5-4-22-14-21(26)3-2-20-12-23(16-32-15-20)35-30-33-17-25(31)28(34-22)37-30;2*3-2(4,5)1(6)7/h4-5,8,11-12,14-17,19H,2-3,6-7,9-10,13H2,1H3,(H,36,39)(H2,33,34,35,37);2*(H,6,7)
InChIKeyZPQMQQHBQALSNN-UHFFFAOYSA-N
MW800.11 g/mol
LogP7.16
Rot. Bonds4

About 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)-2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)

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)-2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 86636207) has the molecular formula C34H32ClF6N7O7 and a molecular weight of 800.11 g/mol. Its IUPAC name is 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)-2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(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)-2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID86636207
Molecular FormulaC34H32ClF6N7O7
Molecular Weight800.11 g/mol
Exact Mass799.20
IUPAC NameN-(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)-2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1occc1C(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H30ClN7O3.2C2HF3O2/c1-18-24(8-11-41-18)29(40)38-9-6-19(7-10-38)13-27(39)36-26-5-4-22-14-21(26)3-2-20-12-23(16-32-15-20)35-30-33-17-25(31)28(34-22)37-30;2*3-2(4,5)1(6)7/h4-5,8,11-12,14-17,19H,2-3,6-7,9-10,13H2,1H3,(H,36,39)(H2,33,34,35,37);2*(H,6,7)
InChIKeyZPQMQQHBQALSNN-UHFFFAOYSA-N
XLogP7.16
TPSA199.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.11
LogP ≤ 57.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 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)-2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)-2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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)-2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 86636207) is 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)-2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 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)-2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 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)-2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is Cc1occc1C(=O)N1CCC(CC(=O)Nc2ccc3cc2CCc2cncc(c2)Nc2ncc(Cl)c(n2)N3)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)-2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZPQMQQHBQALSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O3.2C2HF3O2/c1-18-24(8-11-41-18)29(40)38-9-6-19(7-10-38)13-27(39)36-26-5-4-22-14-21(26)3-2-20-12-23(16-32-15-20)35-30-33-17-25(31)28(34-22)37-30;2*3-2(4,5)1(6)7/h4-5,8,11-12,14-17,19H,2-3,6-7,9-10,13H2,1H3,(H,36,39)(H2,33,34,35,37);2*(H,6,7).
What are the key properties of 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)-2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)?
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)-2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 800.11 g/mol, XLogP of 7.16, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-2-[1-(2-methylfuran-3-carbonyl)piperidin-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86636207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).