2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-iodoethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

About 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-iodoethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-iodoethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (PubChem CID 70647290) has the molecular formula C31H36IN9O3 and a molecular weight of 709.59 g/mol. Its IUPAC name is 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-iodoethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

Molecular Properties

Compound Name	2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-iodoethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
PubChem CID	70647290
Molecular Formula	C31H36IN9O3
Molecular Weight	709.59 g/mol
Exact Mass	709.20
IUPAC Name	2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-iodoethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
SMILES	CCNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NCC)ccc1C2(C[C@@H](I)NCC(=O)N1CCCC1C#N)c1nn[nH]n1
InChI	InChI=1S/C31H36IN9O3/c1-3-34-28(43)21-9-11-24-19(14-21)7-8-20-15-22(29(44)35-4-2)10-12-25(20)31(24,30-37-39-40-38-30)16-26(32)36-18-27(42)41-13-5-6-23(41)17-33/h9-12,14-15,23,26,36H,3-8,13,16,18H2,1-2H3,(H,34,43)(H,35,44)(H,37,38,39,40)/t23?,26-/m0/s1
InChIKey	LTUQNUCHWDOPEE-NASUQTAISA-N
XLogP	2.39
TPSA	168.79 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.59
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-iodoethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

The IUPAC name of 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-iodoethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide (CID 70647290) is 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-iodoethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide.

What is the SMILES notation for 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-iodoethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

The canonical SMILES for 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-iodoethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is CCNC(=O)c1ccc2c(c1)CCc1cc(C(=O)NCC)ccc1C2(C[C@@H](I)NCC(=O)N1CCCC1C#N)c1nn[nH]n1.

What is the InChIKey of 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-iodoethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

The InChIKey is LTUQNUCHWDOPEE-NASUQTAISA-N. The full InChI is InChI=1S/C31H36IN9O3/c1-3-34-28(43)21-9-11-24-19(14-21)7-8-20-15-22(29(44)35-4-2)10-12-25(20)31(24,30-37-39-40-38-30)16-26(32)36-18-27(42)41-13-5-6-23(41)17-33/h9-12,14-15,23,26,36H,3-8,13,16,18H2,1-2H3,(H,34,43)(H,35,44)(H,37,38,39,40)/t23?,26-/m0/s1.

What are the key properties of 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-iodoethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide?

2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-iodoethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide has a molecular weight of 709.59 g/mol, XLogP of 2.39, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-2-iodoethyl]-6-N,13-N-diethyl-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide is sourced from PubChem (CID 70647290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).