tert-butyl (1R,5S)-3-[2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C33H45N5O3 — CID 172737347

About tert-butyl (1R,5S)-3-[2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172737347) has the molecular formula C33H45N5O3 and a molecular weight of 559.76 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 172737347
• Molecular Formula: C33H45N5O3
• Molecular Weight: 559.76 g/mol
• Exact Mass: 559.35
• IUPAC Name: tert-butyl (1R,5S)-3-[2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OC[C@@H]3CCCN3)nc3c1CCC1(CCCc4ccccc41)C3)C2
• InChI: InChI=1S/C33H45N5O3/c1-32(2,3)41-31(39)38-24-12-13-25(38)20-37(19-24)29-26-14-16-33(15-6-9-22-8-4-5-11-27(22)33)18-28(26)35-30(36-29)40-21-23-10-7-17-34-23/h4-5,8,11,23-25,34H,6-7,9-10,12-21H2,1-3H3/t23-,24-,25+,33?/m0/s1
• InChIKey: IPURXRDNDVDEJT-YDDQZWAJSA-N
• XLogP: 4.96
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.76
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 172737347) is tert-butyl (1R,5S)-3-[2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(OC[C@@H]3CCCN3)nc3c1CCC1(CCCc4ccccc41)C3)C2.

What is the InChIKey of tert-butyl (1R,5S)-3-[2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is IPURXRDNDVDEJT-YDDQZWAJSA-N. The full InChI is InChI=1S/C33H45N5O3/c1-32(2,3)41-31(39)38-24-12-13-25(38)20-37(19-24)29-26-14-16-33(15-6-9-22-8-4-5-11-27(22)33)18-28(26)35-30(36-29)40-21-23-10-7-17-34-23/h4-5,8,11,23-25,34H,6-7,9-10,12-21H2,1-3H3/t23-,24-,25+,33?/m0/s1.

What are the key properties of tert-butyl (1R,5S)-3-[2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 559.76 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[2'-[[(2S)-pyrrolidin-2-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172737347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).