N-[[5-[5-[[(1S,3R)-3-aminocyclopentyl]carbamoylamino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide

C27H35N5O6 — CID 139356199

About N-[[5-[5-[[(1S,3R)-3-aminocyclopentyl]carbamoylamino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide

N-[[5-[5-[[(1S,3R)-3-aminocyclopentyl]carbamoylamino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide (PubChem CID 139356199) has the molecular formula C27H35N5O6 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[[5-[5-[[(1S,3R)-3-aminocyclopentyl]carbamoylamino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: N-[[5-[5-[[(1S,3R)-3-aminocyclopentyl]carbamoylamino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
• PubChem CID: 139356199
• Molecular Formula: C27H35N5O6
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.26
• IUPAC Name: N-[[5-[5-[[(1S,3R)-3-aminocyclopentyl]carbamoylamino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
• SMILES: COc1nc(-c2cccc3c2OC(CNC(=O)C2CCOCC2)CO3)ccc1NC(=O)N[C@H]1CC[C@@H](N)C1
• InChI: InChI=1S/C27H35N5O6/c1-35-26-22(32-27(34)30-18-6-5-17(28)13-18)8-7-21(31-26)20-3-2-4-23-24(20)38-19(15-37-23)14-29-25(33)16-9-11-36-12-10-16/h2-4,7-8,16-19H,5-6,9-15,28H2,1H3,(H,29,33)(H2,30,32,34)/t17-,18+,19?/m1/s1
• InChIKey: CNCRBOYXNURCGS-YTYFACEESA-N
• XLogP: 2.44
• TPSA: 146.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-[[(1S,3R)-3-aminocyclopentyl]carbamoylamino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide?

The IUPAC name of N-[[5-[5-[[(1S,3R)-3-aminocyclopentyl]carbamoylamino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide (CID 139356199) is N-[[5-[5-[[(1S,3R)-3-aminocyclopentyl]carbamoylamino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide.

What is the SMILES notation for N-[[5-[5-[[(1S,3R)-3-aminocyclopentyl]carbamoylamino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide?

The canonical SMILES for N-[[5-[5-[[(1S,3R)-3-aminocyclopentyl]carbamoylamino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide is COc1nc(-c2cccc3c2OC(CNC(=O)C2CCOCC2)CO3)ccc1NC(=O)N[C@H]1CC[C@@H](N)C1.

What is the InChIKey of N-[[5-[5-[[(1S,3R)-3-aminocyclopentyl]carbamoylamino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide?

The InChIKey is CNCRBOYXNURCGS-YTYFACEESA-N. The full InChI is InChI=1S/C27H35N5O6/c1-35-26-22(32-27(34)30-18-6-5-17(28)13-18)8-7-21(31-26)20-3-2-4-23-24(20)38-19(15-37-23)14-29-25(33)16-9-11-36-12-10-16/h2-4,7-8,16-19H,5-6,9-15,28H2,1H3,(H,29,33)(H2,30,32,34)/t17-,18+,19?/m1/s1.

What are the key properties of N-[[5-[5-[[(1S,3R)-3-aminocyclopentyl]carbamoylamino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide?

N-[[5-[5-[[(1S,3R)-3-aminocyclopentyl]carbamoylamino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 2.44, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[5-[[(1S,3R)-3-aminocyclopentyl]carbamoylamino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide is sourced from PubChem (CID 139356199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).