1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperidin-1-ylethyl)urea;bis(2,2,2-trifluoroacetic acid)

C30H32ClF6N7O5 — CID 87657311

IUPAC1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperidin-1-ylethyl)urea;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCN1CCCCC1)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30ClN7O.2C2HF3O2/c27-22-17-29-25-31-20-6-4-5-18(15-20)7-8-19-16-21(30-24(22)33-25)9-10-23(19)32-26(35)28-11-14-34-12-2-1-3-13-34;2*3-2(4,5)1(6)7/h4-6,9-10,15-17H,1-3,7-8,11-14H2,(H2,28,32,35)(H2,29,30,31,33);2*(H,6,7)
InChIKeyACMGGWMOVAPEGU-UHFFFAOYSA-N
MW720.07 g/mol
LogP6.59
Rot. Bonds4

About 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperidin-1-ylethyl)urea;bis(2,2,2-trifluoroacetic acid)

1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperidin-1-ylethyl)urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87657311) has the molecular formula C30H32ClF6N7O5 and a molecular weight of 720.07 g/mol. Its IUPAC name is 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperidin-1-ylethyl)urea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperidin-1-ylethyl)urea;bis(2,2,2-trifluoroacetic acid)
PubChem CID87657311
Molecular FormulaC30H32ClF6N7O5
Molecular Weight720.07 g/mol
Exact Mass719.21
IUPAC Name1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperidin-1-ylethyl)urea;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCN1CCCCC1)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30ClN7O.2C2HF3O2/c27-22-17-29-25-31-20-6-4-5-18(15-20)7-8-19-16-21(30-24(22)33-25)9-10-23(19)32-26(35)28-11-14-34-12-2-1-3-13-34;2*3-2(4,5)1(6)7/h4-6,9-10,15-17H,1-3,7-8,11-14H2,(H2,28,32,35)(H2,29,30,31,33);2*(H,6,7)
InChIKeyACMGGWMOVAPEGU-UHFFFAOYSA-N
XLogP6.59
TPSA168.81 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.07
LogP ≤ 56.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperidin-1-ylethyl)urea;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperidin-1-ylethyl)urea;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperidin-1-ylethyl)urea;bis(2,2,2-trifluoroacetic acid) (CID 87657311) is 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperidin-1-ylethyl)urea;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperidin-1-ylethyl)urea;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperidin-1-ylethyl)urea;bis(2,2,2-trifluoroacetic acid) is O=C(NCCN1CCCCC1)Nc1ccc2cc1CCc1cccc(c1)Nc1ncc(Cl)c(n1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperidin-1-ylethyl)urea;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ACMGGWMOVAPEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O.2C2HF3O2/c27-22-17-29-25-31-20-6-4-5-18(15-20)7-8-19-16-21(30-24(22)33-25)9-10-23(19)32-26(35)28-11-14-34-12-2-1-3-13-34;2*3-2(4,5)1(6)7/h4-6,9-10,15-17H,1-3,7-8,11-14H2,(H2,28,32,35)(H2,29,30,31,33);2*(H,6,7).
What are the key properties of 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperidin-1-ylethyl)urea;bis(2,2,2-trifluoroacetic acid)?
1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperidin-1-ylethyl)urea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 720.07 g/mol, XLogP of 6.59, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)-3-(2-piperidin-1-ylethyl)urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87657311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).