(Z)-[amino-[3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydro-1H-pyrazolo[2,3-a][1,4]diazepin-9-ium-2-yl]methylidene]-hydrazinyl-methylazanium

C34H47ClFN11O+2 — CID 176704383

About (Z)-[amino-[3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydro-1H-pyrazolo[2,3-a][1,4]diazepin-9-ium-2-yl]methylidene]-hydrazinyl-methylazanium

(Z)-[amino-[3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydro-1H-pyrazolo[2,3-a][1,4]diazepin-9-ium-2-yl]methylidene]-hydrazinyl-methylazanium (PubChem CID 176704383) has the molecular formula C34H47ClFN11O+2 and a molecular weight of 680.28 g/mol. Its IUPAC name is (Z)-[amino-[3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydro-1H-pyrazolo[2,3-a][1,4]diazepin-9-ium-2-yl]methylidene]-hydrazinyl-methylazanium.

Molecular Properties

• Compound Name: (Z)-[amino-[3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydro-1H-pyrazolo[2,3-a][1,4]diazepin-9-ium-2-yl]methylidene]-hydrazinyl-methylazanium
• PubChem CID: 176704383
• Molecular Formula: C34H47ClFN11O+2
• Molecular Weight: 680.28 g/mol
• Exact Mass: 679.36
• IUPAC Name: (Z)-[amino-[3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydro-1H-pyrazolo[2,3-a][1,4]diazepin-9-ium-2-yl]methylidene]-hydrazinyl-methylazanium
• SMILES: CN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCC[n+]3[nH]c(/C(N)=[N+](\C)NN)c(Cl)c3C2)C[C@]12CCCc1ccccc12
• InChI: InChI=1S/C34H45ClFN11O/c1-43-19-24-26(17-34(43)12-5-9-22-8-3-4-10-25(22)34)39-32(48-21-33-11-6-14-46(33)18-23(36)16-33)40-31(24)45-13-7-15-47-27(20-45)28(35)29(41-47)30(37)44(2)42-38/h3-4,8,10,23H,5-7,9,11-21H2,1-2H3,(H4,37,38,41,42)/p+2/t23-,33+,34+/m1/s1
• InChIKey: IZFRHVINYWXZMS-RLDSBJTASA-P
• XLogP: 2.06
• TPSA: 131.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.28
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydro-1H-pyrazolo[2,3-a][1,4]diazepin-9-ium-2-yl]methylidene]-hydrazinyl-methylazanium?

The IUPAC name of (Z)-[amino-[3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydro-1H-pyrazolo[2,3-a][1,4]diazepin-9-ium-2-yl]methylidene]-hydrazinyl-methylazanium (CID 176704383) is (Z)-[amino-[3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydro-1H-pyrazolo[2,3-a][1,4]diazepin-9-ium-2-yl]methylidene]-hydrazinyl-methylazanium.

What is the SMILES notation for (Z)-[amino-[3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydro-1H-pyrazolo[2,3-a][1,4]diazepin-9-ium-2-yl]methylidene]-hydrazinyl-methylazanium?

The canonical SMILES for (Z)-[amino-[3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydro-1H-pyrazolo[2,3-a][1,4]diazepin-9-ium-2-yl]methylidene]-hydrazinyl-methylazanium is CN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCC[n+]3[nH]c(/C(N)=[N+](\C)NN)c(Cl)c3C2)C[C@]12CCCc1ccccc12.

What is the InChIKey of (Z)-[amino-[3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydro-1H-pyrazolo[2,3-a][1,4]diazepin-9-ium-2-yl]methylidene]-hydrazinyl-methylazanium?

The InChIKey is IZFRHVINYWXZMS-RLDSBJTASA-P. The full InChI is InChI=1S/C34H45ClFN11O/c1-43-19-24-26(17-34(43)12-5-9-22-8-3-4-10-25(22)34)39-32(48-21-33-11-6-14-46(33)18-23(36)16-33)40-31(24)45-13-7-15-47-27(20-45)28(35)29(41-47)30(37)44(2)42-38/h3-4,8,10,23H,5-7,9,11-21H2,1-2H3,(H4,37,38,41,42)/p+2/t23-,33+,34+/m1/s1.

What are the key properties of (Z)-[amino-[3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydro-1H-pyrazolo[2,3-a][1,4]diazepin-9-ium-2-yl]methylidene]-hydrazinyl-methylazanium?

(Z)-[amino-[3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydro-1H-pyrazolo[2,3-a][1,4]diazepin-9-ium-2-yl]methylidene]-hydrazinyl-methylazanium has a molecular weight of 680.28 g/mol, XLogP of 2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-[amino-[3-chloro-5-[(4S)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-4,6,7,8-tetrahydro-1H-pyrazolo[2,3-a][1,4]diazepin-9-ium-2-yl]methylidene]-hydrazinyl-methylazanium is sourced from PubChem (CID 176704383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).