methyl 2-[(9R,14S)-14-amino-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-yl]acetate

C20H27N5O4 — CID 156631699

About methyl 2-[(9R,14S)-14-amino-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-yl]acetate

methyl 2-[(9R,14S)-14-amino-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-yl]acetate (PubChem CID 156631699) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is methyl 2-[(9R,14S)-14-amino-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(9R,14S)-14-amino-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-yl]acetate
• PubChem CID: 156631699
• Molecular Formula: C20H27N5O4
• Molecular Weight: 401.47 g/mol
• Exact Mass: 401.21
• IUPAC Name: methyl 2-[(9R,14S)-14-amino-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-yl]acetate
• SMILES: COC(=O)C[C@H]1CCCC[C@H](N)c2ncc([nH]2)-c2ccc(NC(=O)OC)cc2N1
• InChI: InChI=1S/C20H27N5O4/c1-28-18(26)10-12-5-3-4-6-15(21)19-22-11-17(25-19)14-8-7-13(9-16(14)23-12)24-20(27)29-2/h7-9,11-12,15,23H,3-6,10,21H2,1-2H3,(H,22,25)(H,24,27)/t12-,15+/m1/s1
• InChIKey: LBKQGBODZSJQBT-DOMZBBRYSA-N
• XLogP: 3.17
• TPSA: 131.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.47
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9R,14S)-14-amino-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-yl]acetate?

The IUPAC name of methyl 2-[(9R,14S)-14-amino-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-yl]acetate (CID 156631699) is methyl 2-[(9R,14S)-14-amino-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-yl]acetate.

What is the SMILES notation for methyl 2-[(9R,14S)-14-amino-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-yl]acetate?

The canonical SMILES for methyl 2-[(9R,14S)-14-amino-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-yl]acetate is COC(=O)C[C@H]1CCCC[C@H](N)c2ncc([nH]2)-c2ccc(NC(=O)OC)cc2N1.

What is the InChIKey of methyl 2-[(9R,14S)-14-amino-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-yl]acetate?

The InChIKey is LBKQGBODZSJQBT-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-28-18(26)10-12-5-3-4-6-15(21)19-22-11-17(25-19)14-8-7-13(9-16(14)23-12)24-20(27)29-2/h7-9,11-12,15,23H,3-6,10,21H2,1-2H3,(H,22,25)(H,24,27)/t12-,15+/m1/s1.

What are the key properties of methyl 2-[(9R,14S)-14-amino-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-yl]acetate?

methyl 2-[(9R,14S)-14-amino-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-yl]acetate has a molecular weight of 401.47 g/mol, XLogP of 3.17, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9R,14S)-14-amino-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-yl]acetate is sourced from PubChem (CID 156631699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).