(Z)-3-[(dimethylamino)methoxy]-1-[1-[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine

C36H51FN8O2 — CID 176704141

About (Z)-3-[(dimethylamino)methoxy]-1-[1-[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine

(Z)-3-[(dimethylamino)methoxy]-1-[1-[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine (PubChem CID 176704141) has the molecular formula C36H51FN8O2 and a molecular weight of 646.86 g/mol. Its IUPAC name is (Z)-3-[(dimethylamino)methoxy]-1-[1-[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine.

Molecular Properties

• Compound Name: (Z)-3-[(dimethylamino)methoxy]-1-[1-[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine
• PubChem CID: 176704141
• Molecular Formula: C36H51FN8O2
• Molecular Weight: 646.86 g/mol
• Exact Mass: 646.41
• IUPAC Name: (Z)-3-[(dimethylamino)methoxy]-1-[1-[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine
• SMILES: CN(C)COC/C(N)=C/C1=NCCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CN(C)[C@@]2(CCCc4ccccc42)C3)C1
• InChI: InChI=1S/C36H51FN8O2/c1-42(2)25-46-23-28(38)17-29-21-44(15-8-14-39-29)33-30-22-43(3)36(13-6-10-26-9-4-5-11-31(26)36)19-32(30)40-34(41-33)47-24-35-12-7-16-45(35)20-27(37)18-35/h4-5,9,11,17,27H,6-8,10,12-16,18-25,38H2,1-3H3/b28-17-/t27-,35+,36+/m1/s1
• InChIKey: GKOVSJYCMBFMBA-BCGAKUSJSA-N
• XLogP: 3.68
• TPSA: 95.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.86
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(dimethylamino)methoxy]-1-[1-[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine?

The IUPAC name of (Z)-3-[(dimethylamino)methoxy]-1-[1-[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine (CID 176704141) is (Z)-3-[(dimethylamino)methoxy]-1-[1-[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine.

What is the SMILES notation for (Z)-3-[(dimethylamino)methoxy]-1-[1-[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine?

The canonical SMILES for (Z)-3-[(dimethylamino)methoxy]-1-[1-[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine is CN(C)COC/C(N)=C/C1=NCCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CN(C)[C@@]2(CCCc4ccccc42)C3)C1.

What is the InChIKey of (Z)-3-[(dimethylamino)methoxy]-1-[1-[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine?

The InChIKey is GKOVSJYCMBFMBA-BCGAKUSJSA-N. The full InChI is InChI=1S/C36H51FN8O2/c1-42(2)25-46-23-28(38)17-29-21-44(15-8-14-39-29)33-30-22-43(3)36(13-6-10-26-9-4-5-11-31(26)36)19-32(30)40-34(41-33)47-24-35-12-7-16-45(35)20-27(37)18-35/h4-5,9,11,17,27H,6-8,10,12-16,18-25,38H2,1-3H3/b28-17-/t27-,35+,36+/m1/s1.

What are the key properties of (Z)-3-[(dimethylamino)methoxy]-1-[1-[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine?

(Z)-3-[(dimethylamino)methoxy]-1-[1-[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine has a molecular weight of 646.86 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[(dimethylamino)methoxy]-1-[1-[(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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]prop-1-en-2-amine is sourced from PubChem (CID 176704141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).