N-[1-(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)pyrrolidin-3-yl]prop-2-enamide

C30H34N8O3 — CID 167098215

About N-[1-(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)pyrrolidin-3-yl]prop-2-enamide

N-[1-(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)pyrrolidin-3-yl]prop-2-enamide (PubChem CID 167098215) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is N-[1-(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)pyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 167098215
• Molecular Formula: C30H34N8O3
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.28
• IUPAC Name: N-[1-(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)pyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCN(c2cccc3nc4n(c23)CCCCCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)N4)C1
• InChI: InChI=1S/C30H34N8O3/c1-4-26(39)33-21-11-13-37(18-21)25-10-8-9-23-27(25)38-12-6-5-7-14-41-29-22(17-31-36(29)3)24-16-20(15-19(2)32-24)28(40)35-30(38)34-23/h4,8-10,15-17,21H,1,5-7,11-14,18H2,2-3H3,(H,33,39)(H,34,35,40)
• InChIKey: ZWTRVAVIDNKIPP-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 119.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)pyrrolidin-3-yl]prop-2-enamide?

The IUPAC name of N-[1-(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)pyrrolidin-3-yl]prop-2-enamide (CID 167098215) is N-[1-(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)pyrrolidin-3-yl]prop-2-enamide.

What is the SMILES notation for N-[1-(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)pyrrolidin-3-yl]prop-2-enamide?

The canonical SMILES for N-[1-(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CCN(c2cccc3nc4n(c23)CCCCCOc2c(cnn2C)-c2cc(cc(C)n2)C(=O)N4)C1.

What is the InChIKey of N-[1-(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)pyrrolidin-3-yl]prop-2-enamide?

The InChIKey is ZWTRVAVIDNKIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O3/c1-4-26(39)33-21-11-13-37(18-21)25-10-8-9-23-27(25)38-12-6-5-7-14-41-29-22(17-31-36(29)3)24-16-20(15-19(2)32-24)28(40)35-30(38)34-23/h4,8-10,15-17,21H,1,5-7,11-14,18H2,2-3H3,(H,33,39)(H,34,35,40).

What are the key properties of N-[1-(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)pyrrolidin-3-yl]prop-2-enamide?

N-[1-(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 554.66 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5,26-dimethyl-23-oxo-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-15-yl)pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 167098215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).