(2R,4S)-N-[[5-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-7-fluoro-6H-isochromeno[3,4-b]pyridin-8-yl]-3-methoxypyridazin-1-ium-1-yl]methyl]-2-methyl-N-[8-(1H-pyrazol-4-yl)-6H-benzo[c]chromen-3-yl]piperidin-4-amine

C48H53FN9O3+ — CID 167503067

About (2R,4S)-N-[[5-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-7-fluoro-6H-isochromeno[3,4-b]pyridin-8-yl]-3-methoxypyridazin-1-ium-1-yl]methyl]-2-methyl-N-[8-(1H-pyrazol-4-yl)-6H-benzo[c]chromen-3-yl]piperidin-4-amine

(2R,4S)-N-[[5-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-7-fluoro-6H-isochromeno[3,4-b]pyridin-8-yl]-3-methoxypyridazin-1-ium-1-yl]methyl]-2-methyl-N-[8-(1H-pyrazol-4-yl)-6H-benzo[c]chromen-3-yl]piperidin-4-amine (PubChem CID 167503067) has the molecular formula C48H53FN9O3+ and a molecular weight of 823.01 g/mol. Its IUPAC name is (2R,4S)-N-[[5-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-7-fluoro-6H-isochromeno[3,4-b]pyridin-8-yl]-3-methoxypyridazin-1-ium-1-yl]methyl]-2-methyl-N-[8-(1H-pyrazol-4-yl)-6H-benzo[c]chromen-3-yl]piperidin-4-amine.

Molecular Properties

• Compound Name: (2R,4S)-N-[[5-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-7-fluoro-6H-isochromeno[3,4-b]pyridin-8-yl]-3-methoxypyridazin-1-ium-1-yl]methyl]-2-methyl-N-[8-(1H-pyrazol-4-yl)-6H-benzo[c]chromen-3-yl]piperidin-4-amine
• PubChem CID: 167503067
• Molecular Formula: C48H53FN9O3+
• Molecular Weight: 823.01 g/mol
• Exact Mass: 822.42
• IUPAC Name: (2R,4S)-N-[[5-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-7-fluoro-6H-isochromeno[3,4-b]pyridin-8-yl]-3-methoxypyridazin-1-ium-1-yl]methyl]-2-methyl-N-[8-(1H-pyrazol-4-yl)-6H-benzo[c]chromen-3-yl]piperidin-4-amine
• SMILES: COc1cc(-c2ccc3c(c2F)COc2nc(N4CC[C@H](NC(C)(C)C)C4)ccc2-3)c[n+](CN(c2ccc3c(c2)OCc2cc(-c4cn[nH]c4)ccc2-3)[C@H]2CCN[C@H](C)C2)n1
• InChI: InChI=1S/C48H53FN9O3/c1-29-18-36(14-16-50-29)58(35-7-9-40-37-8-6-30(33-22-51-52-23-33)19-32(37)26-60-43(40)21-35)28-57-24-31(20-45(55-57)59-5)38-10-11-39-41-12-13-44(53-47(41)61-27-42(39)46(38)49)56-17-15-34(25-56)54-48(2,3)4/h6-13,19-24,29,34,36,50,54H,14-18,25-28H2,1-5H3,(H,51,52)/q+1/t29-,34+,36+/m1/s1
• InChIKey: PZKJHUMAMSRRIX-BWJDEMBTSA-N
• XLogP: 7.66
• TPSA: 116.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.01
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[[5-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-7-fluoro-6H-isochromeno[3,4-b]pyridin-8-yl]-3-methoxypyridazin-1-ium-1-yl]methyl]-2-methyl-N-[8-(1H-pyrazol-4-yl)-6H-benzo[c]chromen-3-yl]piperidin-4-amine?

The IUPAC name of (2R,4S)-N-[[5-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-7-fluoro-6H-isochromeno[3,4-b]pyridin-8-yl]-3-methoxypyridazin-1-ium-1-yl]methyl]-2-methyl-N-[8-(1H-pyrazol-4-yl)-6H-benzo[c]chromen-3-yl]piperidin-4-amine (CID 167503067) is (2R,4S)-N-[[5-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-7-fluoro-6H-isochromeno[3,4-b]pyridin-8-yl]-3-methoxypyridazin-1-ium-1-yl]methyl]-2-methyl-N-[8-(1H-pyrazol-4-yl)-6H-benzo[c]chromen-3-yl]piperidin-4-amine.

What is the SMILES notation for (2R,4S)-N-[[5-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-7-fluoro-6H-isochromeno[3,4-b]pyridin-8-yl]-3-methoxypyridazin-1-ium-1-yl]methyl]-2-methyl-N-[8-(1H-pyrazol-4-yl)-6H-benzo[c]chromen-3-yl]piperidin-4-amine?

The canonical SMILES for (2R,4S)-N-[[5-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-7-fluoro-6H-isochromeno[3,4-b]pyridin-8-yl]-3-methoxypyridazin-1-ium-1-yl]methyl]-2-methyl-N-[8-(1H-pyrazol-4-yl)-6H-benzo[c]chromen-3-yl]piperidin-4-amine is COc1cc(-c2ccc3c(c2F)COc2nc(N4CC[C@H](NC(C)(C)C)C4)ccc2-3)c[n+](CN(c2ccc3c(c2)OCc2cc(-c4cn[nH]c4)ccc2-3)[C@H]2CCN[C@H](C)C2)n1.

What is the InChIKey of (2R,4S)-N-[[5-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-7-fluoro-6H-isochromeno[3,4-b]pyridin-8-yl]-3-methoxypyridazin-1-ium-1-yl]methyl]-2-methyl-N-[8-(1H-pyrazol-4-yl)-6H-benzo[c]chromen-3-yl]piperidin-4-amine?

The InChIKey is PZKJHUMAMSRRIX-BWJDEMBTSA-N. The full InChI is InChI=1S/C48H53FN9O3/c1-29-18-36(14-16-50-29)58(35-7-9-40-37-8-6-30(33-22-51-52-23-33)19-32(37)26-60-43(40)21-35)28-57-24-31(20-45(55-57)59-5)38-10-11-39-41-12-13-44(53-47(41)61-27-42(39)46(38)49)56-17-15-34(25-56)54-48(2,3)4/h6-13,19-24,29,34,36,50,54H,14-18,25-28H2,1-5H3,(H,51,52)/q+1/t29-,34+,36+/m1/s1.

What are the key properties of (2R,4S)-N-[[5-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-7-fluoro-6H-isochromeno[3,4-b]pyridin-8-yl]-3-methoxypyridazin-1-ium-1-yl]methyl]-2-methyl-N-[8-(1H-pyrazol-4-yl)-6H-benzo[c]chromen-3-yl]piperidin-4-amine?

(2R,4S)-N-[[5-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-7-fluoro-6H-isochromeno[3,4-b]pyridin-8-yl]-3-methoxypyridazin-1-ium-1-yl]methyl]-2-methyl-N-[8-(1H-pyrazol-4-yl)-6H-benzo[c]chromen-3-yl]piperidin-4-amine has a molecular weight of 823.01 g/mol, XLogP of 7.66, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-N-[[5-[3-[(3S)-3-(tert-butylamino)pyrrolidin-1-yl]-7-fluoro-6H-isochromeno[3,4-b]pyridin-8-yl]-3-methoxypyridazin-1-ium-1-yl]methyl]-2-methyl-N-[8-(1H-pyrazol-4-yl)-6H-benzo[c]chromen-3-yl]piperidin-4-amine is sourced from PubChem (CID 167503067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).