trans-(1R,2S)-2-(hydroxymethyl)-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide

C22H21N5O4 — CID 170626862

About trans-(1R,2S)-2-(hydroxymethyl)-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide

trans-(1R,2S)-2-(hydroxymethyl)-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide (PubChem CID 170626862) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is trans-(1R,2S)-2-(hydroxymethyl)-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-2-(hydroxymethyl)-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 170626862
• Molecular Formula: C22H21N5O4
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.16
• IUPAC Name: trans-(1R,2S)-2-(hydroxymethyl)-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
• SMILES: CNc1ncc(-c2nc3cc(OC)ccc3o2)c2cc(NC(=O)[C@@H]3C[C@@H]3CO)ncc12
• InChI: InChI=1S/C22H21N5O4/c1-23-20-15-8-24-19(27-21(29)13-5-11(13)10-28)7-14(15)16(9-25-20)22-26-17-6-12(30-2)3-4-18(17)31-22/h3-4,6-9,11,13,28H,5,10H2,1-2H3,(H,23,25)(H,24,27,29)/t11-,13-/m1/s1
• InChIKey: JVMWNDTUEZWPLP-DGCLKSJQSA-N
• XLogP: 3.06
• TPSA: 122.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(hydroxymethyl)-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-2-(hydroxymethyl)-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide (CID 170626862) is trans-(1R,2S)-2-(hydroxymethyl)-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-2-(hydroxymethyl)-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-2-(hydroxymethyl)-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide is CNc1ncc(-c2nc3cc(OC)ccc3o2)c2cc(NC(=O)[C@@H]3C[C@@H]3CO)ncc12.

What is the InChIKey of trans-(1R,2S)-2-(hydroxymethyl)-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?

The InChIKey is JVMWNDTUEZWPLP-DGCLKSJQSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-23-20-15-8-24-19(27-21(29)13-5-11(13)10-28)7-14(15)16(9-25-20)22-26-17-6-12(30-2)3-4-18(17)31-22/h3-4,6-9,11,13,28H,5,10H2,1-2H3,(H,23,25)(H,24,27,29)/t11-,13-/m1/s1.

What are the key properties of trans-(1R,2S)-2-(hydroxymethyl)-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide?

trans-(1R,2S)-2-(hydroxymethyl)-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 419.44 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-2-(hydroxymethyl)-N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 170626862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).