[3-[[(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-6,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,11,14(18),15-heptaen-17-yl]oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C29H33ClN6O3 — CID 143884679

About [3-[[(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-6,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,11,14(18),15-heptaen-17-yl]oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[3-[[(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-6,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,11,14(18),15-heptaen-17-yl]oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 143884679) has the molecular formula C29H33ClN6O3 and a molecular weight of 549.08 g/mol. Its IUPAC name is [3-[[(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-6,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,11,14(18),15-heptaen-17-yl]oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

• Compound Name: [3-[[(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-6,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,11,14(18),15-heptaen-17-yl]oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
• PubChem CID: 143884679
• Molecular Formula: C29H33ClN6O3
• Molecular Weight: 549.08 g/mol
• Exact Mass: 548.23
• IUPAC Name: [3-[[(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-6,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,11,14(18),15-heptaen-17-yl]oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
• SMILES: C/C=C(Cl)\C1=N/C(C)Nc2cncc(c2)CCc2cc(ccc2OCC2CCN(C(=O)c3cc(C)on3)C2)N1
• InChI: InChI=1S/C29H33ClN6O3/c1-4-25(30)28-33-19(3)32-24-12-20(14-31-15-24)5-6-22-13-23(34-28)7-8-27(22)38-17-21-9-10-36(16-21)29(37)26-11-18(2)39-35-26/h4,7-8,11-15,19,21,32H,5-6,9-10,16-17H2,1-3H3,(H,33,34)/b25-4+
• InChIKey: PBGKNCBAVDMFHF-PFKHKWDZSA-N
• XLogP: 5.43
• TPSA: 104.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.08
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[[(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-6,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,11,14(18),15-heptaen-17-yl]oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?

The IUPAC name of [3-[[(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-6,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,11,14(18),15-heptaen-17-yl]oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 143884679) is [3-[[(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-6,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,11,14(18),15-heptaen-17-yl]oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

What is the SMILES notation for [3-[[(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-6,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,11,14(18),15-heptaen-17-yl]oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?

The canonical SMILES for [3-[[(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-6,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,11,14(18),15-heptaen-17-yl]oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is C/C=C(Cl)\C1=N/C(C)Nc2cncc(c2)CCc2cc(ccc2OCC2CCN(C(=O)c3cc(C)on3)C2)N1.

What is the InChIKey of [3-[[(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-6,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,11,14(18),15-heptaen-17-yl]oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?

The InChIKey is PBGKNCBAVDMFHF-PFKHKWDZSA-N. The full InChI is InChI=1S/C29H33ClN6O3/c1-4-25(30)28-33-19(3)32-24-12-20(14-31-15-24)5-6-22-13-23(34-28)7-8-27(22)38-17-21-9-10-36(16-21)29(37)26-11-18(2)39-35-26/h4,7-8,11-15,19,21,32H,5-6,9-10,16-17H2,1-3H3,(H,33,34)/b25-4+.

What are the key properties of [3-[[(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-6,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,11,14(18),15-heptaen-17-yl]oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?

[3-[[(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-6,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,11,14(18),15-heptaen-17-yl]oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 549.08 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(11E)-12-[(E)-1-chloroprop-1-enyl]-10-methyl-6,9,11,13-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4(19),5,7,11,14(18),15-heptaen-17-yl]oxymethyl]pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 143884679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).