10-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride

C32H33ClN4O5 — CID 171709056

About 10-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride

10-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride (PubChem CID 171709056) has the molecular formula C32H33ClN4O5 and a molecular weight of 589.09 g/mol. Its IUPAC name is 10-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride.

Molecular Properties

• Compound Name: 10-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride
• PubChem CID: 171709056
• Molecular Formula: C32H33ClN4O5
• Molecular Weight: 589.09 g/mol
• Exact Mass: 588.21
• IUPAC Name: 10-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride
• SMILES: Cl.NCc1nc(C(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)CCc2ccc(cc2)O4)co1
• InChI: InChI=1S/C32H32N4O5.ClH/c33-19-30-35-28(20-40-30)32(38)36-15-13-22-17-26-10-11-27(22)31(36)23-3-1-4-25(18-23)39-16-2-14-34-29(37)12-7-21-5-8-24(41-26)9-6-21;/h1,3-6,8-11,17-18,20,31H,2,7,12-16,19,33H2,(H,34,37);1H
• InChIKey: VGVQMEIQEJWXPB-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 119.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.09
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride?

The IUPAC name of 10-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride (CID 171709056) is 10-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride.

What is the SMILES notation for 10-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride?

The canonical SMILES for 10-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride is Cl.NCc1nc(C(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)CCc2ccc(cc2)O4)co1.

What is the InChIKey of 10-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride?

The InChIKey is VGVQMEIQEJWXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5.ClH/c33-19-30-35-28(20-40-30)32(38)36-15-13-22-17-26-10-11-27(22)31(36)23-3-1-4-25(18-23)39-16-2-14-34-29(37)12-7-21-5-8-24(41-26)9-6-21;/h1,3-6,8-11,17-18,20,31H,2,7,12-16,19,33H2,(H,34,37);1H.

What are the key properties of 10-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride?

10-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride has a molecular weight of 589.09 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride is sourced from PubChem (CID 171709056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).