2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-2-(2H-tetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide

C37H49N9O4 — CID 70322621

About 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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)prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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 70322621) has the molecular formula C37H49N9O4 and a molecular weight of 683.86 g/mol. Its IUPAC name is 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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)prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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: 70322621
• Molecular Formula: C37H49N9O4
• Molecular Weight: 683.86 g/mol
• Exact Mass: 683.39
• IUPAC Name: 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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: C=C(CN[C@H](C)CC1(c2nn[nH]n2)c2ccc(C(=O)NCC(C)(C)O)cc2CCc2cc(C(=O)NCC(C)(C)O)ccc21)N1CCCC1C#N
• InChI: InChI=1S/C37H49N9O4/c1-23(39-20-24(2)46-15-7-8-29(46)19-38)18-37(34-42-44-45-43-34)30-13-11-27(32(47)40-21-35(3,4)49)16-25(30)9-10-26-17-28(12-14-31(26)37)33(48)41-22-36(5,6)50/h11-14,16-17,23,29,39,49-50H,2,7-10,15,18,20-22H2,1,3-6H3,(H,40,47)(H,41,48)(H,42,43,44,45)/t23-,29?/m1/s1
• InChIKey: OIRYCGAYAXHAPE-WIZGVZBGSA-N
• XLogP: 2.50
• TPSA: 192.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.86
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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)prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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 70322621) is 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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)prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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)prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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 C=C(CN[C@H](C)CC1(c2nn[nH]n2)c2ccc(C(=O)NCC(C)(C)O)cc2CCc2cc(C(=O)NCC(C)(C)O)ccc21)N1CCCC1C#N.

What is the InChIKey of 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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 OIRYCGAYAXHAPE-WIZGVZBGSA-N. The full InChI is InChI=1S/C37H49N9O4/c1-23(39-20-24(2)46-15-7-8-29(46)19-38)18-37(34-42-44-45-43-34)30-13-11-27(32(47)40-21-35(3,4)49)16-25(30)9-10-26-17-28(12-14-31(26)37)33(48)41-22-36(5,6)50/h11-14,16-17,23,29,39,49-50H,2,7-10,15,18,20-22H2,1,3-6H3,(H,40,47)(H,41,48)(H,42,43,44,45)/t23-,29?/m1/s1.

What are the key properties of 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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)prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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 683.86 g/mol, XLogP of 2.50, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,13-N-bis(2-hydroxy-2-methylpropyl)-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 70322621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).