1-[(10E)-10-[(E)-1-chloroprop-1-enyl]-12-methylidene-9,11,13-triazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),10,14,16-heptaen-5-yl]-3-[1-[1-[(2-methylpropan-2-yl)oxy]cyclopropyl]piperidin-3-yl]urea;propane

C36H51ClN6O2 — CID 143884616

About 1-[(10E)-10-[(E)-1-chloroprop-1-enyl]-12-methylidene-9,11,13-triazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),10,14,16-heptaen-5-yl]-3-[1-[1-[(2-methylpropan-2-yl)oxy]cyclopropyl]piperidin-3-yl]urea;propane

1-[(10E)-10-[(E)-1-chloroprop-1-enyl]-12-methylidene-9,11,13-triazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),10,14,16-heptaen-5-yl]-3-[1-[1-[(2-methylpropan-2-yl)oxy]cyclopropyl]piperidin-3-yl]urea;propane (PubChem CID 143884616) has the molecular formula C36H51ClN6O2 and a molecular weight of 635.30 g/mol. Its IUPAC name is 1-[(10E)-10-[(E)-1-chloroprop-1-enyl]-12-methylidene-9,11,13-triazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),10,14,16-heptaen-5-yl]-3-[1-[1-[(2-methylpropan-2-yl)oxy]cyclopropyl]piperidin-3-yl]urea;propane.

Molecular Properties

• Compound Name: 1-[(10E)-10-[(E)-1-chloroprop-1-enyl]-12-methylidene-9,11,13-triazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),10,14,16-heptaen-5-yl]-3-[1-[1-[(2-methylpropan-2-yl)oxy]cyclopropyl]piperidin-3-yl]urea;propane
• PubChem CID: 143884616
• Molecular Formula: C36H51ClN6O2
• Molecular Weight: 635.30 g/mol
• Exact Mass: 634.38
• IUPAC Name: 1-[(10E)-10-[(E)-1-chloroprop-1-enyl]-12-methylidene-9,11,13-triazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),10,14,16-heptaen-5-yl]-3-[1-[1-[(2-methylpropan-2-yl)oxy]cyclopropyl]piperidin-3-yl]urea;propane
• SMILES: C=C1/N=C(C(/Cl)=C\C)\Nc2ccc(NC(=O)NC3CCCN(C4(OC(C)(C)C)CC4)C3)c(c2)CCc2cccc(c2)N1.CCC
• InChI: InChI=1S/C33H43ClN6O2.C3H8/c1-6-28(34)30-36-22(2)35-25-10-7-9-23(19-25)12-13-24-20-26(37-30)14-15-29(24)39-31(41)38-27-11-8-18-40(21-27)33(16-17-33)42-32(3,4)5;1-3-2/h6-7,9-10,14-15,19-20,27,35H,2,8,11-13,16-18,21H2,1,3-5H3,(H,36,37)(H2,38,39,41);3H2,1-2H3/b28-6+
• InChIKey: FRIFFUHAOCWPFO-FUVKFKNKSA-N
• XLogP: 8.63
• TPSA: 90.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.30
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(10E)-10-[(E)-1-chloroprop-1-enyl]-12-methylidene-9,11,13-triazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),10,14,16-heptaen-5-yl]-3-[1-[1-[(2-methylpropan-2-yl)oxy]cyclopropyl]piperidin-3-yl]urea;propane?

The IUPAC name of 1-[(10E)-10-[(E)-1-chloroprop-1-enyl]-12-methylidene-9,11,13-triazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),10,14,16-heptaen-5-yl]-3-[1-[1-[(2-methylpropan-2-yl)oxy]cyclopropyl]piperidin-3-yl]urea;propane (CID 143884616) is 1-[(10E)-10-[(E)-1-chloroprop-1-enyl]-12-methylidene-9,11,13-triazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),10,14,16-heptaen-5-yl]-3-[1-[1-[(2-methylpropan-2-yl)oxy]cyclopropyl]piperidin-3-yl]urea;propane.

What is the SMILES notation for 1-[(10E)-10-[(E)-1-chloroprop-1-enyl]-12-methylidene-9,11,13-triazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),10,14,16-heptaen-5-yl]-3-[1-[1-[(2-methylpropan-2-yl)oxy]cyclopropyl]piperidin-3-yl]urea;propane?

The canonical SMILES for 1-[(10E)-10-[(E)-1-chloroprop-1-enyl]-12-methylidene-9,11,13-triazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),10,14,16-heptaen-5-yl]-3-[1-[1-[(2-methylpropan-2-yl)oxy]cyclopropyl]piperidin-3-yl]urea;propane is C=C1/N=C(C(/Cl)=C\C)\Nc2ccc(NC(=O)NC3CCCN(C4(OC(C)(C)C)CC4)C3)c(c2)CCc2cccc(c2)N1.CCC.

What is the InChIKey of 1-[(10E)-10-[(E)-1-chloroprop-1-enyl]-12-methylidene-9,11,13-triazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),10,14,16-heptaen-5-yl]-3-[1-[1-[(2-methylpropan-2-yl)oxy]cyclopropyl]piperidin-3-yl]urea;propane?

The InChIKey is FRIFFUHAOCWPFO-FUVKFKNKSA-N. The full InChI is InChI=1S/C33H43ClN6O2.C3H8/c1-6-28(34)30-36-22(2)35-25-10-7-9-23(19-25)12-13-24-20-26(37-30)14-15-29(24)39-31(41)38-27-11-8-18-40(21-27)33(16-17-33)42-32(3,4)5;1-3-2/h6-7,9-10,14-15,19-20,27,35H,2,8,11-13,16-18,21H2,1,3-5H3,(H,36,37)(H2,38,39,41);3H2,1-2H3/b28-6+;.

What are the key properties of 1-[(10E)-10-[(E)-1-chloroprop-1-enyl]-12-methylidene-9,11,13-triazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),10,14,16-heptaen-5-yl]-3-[1-[1-[(2-methylpropan-2-yl)oxy]cyclopropyl]piperidin-3-yl]urea;propane?

1-[(10E)-10-[(E)-1-chloroprop-1-enyl]-12-methylidene-9,11,13-triazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),10,14,16-heptaen-5-yl]-3-[1-[1-[(2-methylpropan-2-yl)oxy]cyclopropyl]piperidin-3-yl]urea;propane has a molecular weight of 635.30 g/mol, XLogP of 8.63, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(10E)-10-[(E)-1-chloroprop-1-enyl]-12-methylidene-9,11,13-triazatricyclo[12.3.1.14,8]nonadeca-1(18),4,6,8(19),10,14,16-heptaen-5-yl]-3-[1-[1-[(2-methylpropan-2-yl)oxy]cyclopropyl]piperidin-3-yl]urea;propane is sourced from PubChem (CID 143884616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).