2-[(2S)-1-(3-fluorobuta-1,3-dien-2-yl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile

C33H41FN6O — CID 155726795

IUPAC2-[(2S)-1-(3-fluorobuta-1,3-dien-2-yl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=C)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@@]2(CCc4ccccc4C2)C3)C[C@@H]1CC#N
InChIInChI=1S/C33H41FN6O/c1-23(34)24(2)40-18-17-39(21-27(40)12-15-35)31-29-11-14-33(13-10-25-7-4-5-8-26(25)19-33)20-30(29)36-32(37-31)41-22-28-9-6-16-38(28)3/h4-5,7-8,27-28H,1-2,6,9-14,16-22H2,3H3/t27-,28-,33+/m0/s1
InChIKeyXWESPRLVBZIBRN-NTBNWUQQSA-N
MW556.73 g/mol
LogP5.01
Rot. Bonds7

About 2-[(2S)-1-(3-fluorobuta-1,3-dien-2-yl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-(3-fluorobuta-1,3-dien-2-yl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile (PubChem CID 155726795) has the molecular formula C33H41FN6O and a molecular weight of 556.73 g/mol. Its IUPAC name is 2-[(2S)-1-(3-fluorobuta-1,3-dien-2-yl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(3-fluorobuta-1,3-dien-2-yl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
PubChem CID155726795
Molecular FormulaC33H41FN6O
Molecular Weight556.73 g/mol
Exact Mass556.33
IUPAC Name2-[(2S)-1-(3-fluorobuta-1,3-dien-2-yl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=C)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@@]2(CCc4ccccc4C2)C3)C[C@@H]1CC#N
InChIInChI=1S/C33H41FN6O/c1-23(34)24(2)40-18-17-39(21-27(40)12-15-35)31-29-11-14-33(13-10-25-7-4-5-8-26(25)19-33)20-30(29)36-32(37-31)41-22-28-9-6-16-38(28)3/h4-5,7-8,27-28H,1-2,6,9-14,16-22H2,3H3/t27-,28-,33+/m0/s1
InChIKeyXWESPRLVBZIBRN-NTBNWUQQSA-N
XLogP5.01
TPSA68.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.73
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(2S)-1-(3-fluorobuta-1,3-dien-2-yl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(3-fluorobuta-1,3-dien-2-yl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-(3-fluorobuta-1,3-dien-2-yl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile (CID 155726795) is 2-[(2S)-1-(3-fluorobuta-1,3-dien-2-yl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-(3-fluorobuta-1,3-dien-2-yl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-(3-fluorobuta-1,3-dien-2-yl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=C)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@@]2(CCc4ccccc4C2)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-1-(3-fluorobuta-1,3-dien-2-yl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?
The InChIKey is XWESPRLVBZIBRN-NTBNWUQQSA-N. The full InChI is InChI=1S/C33H41FN6O/c1-23(34)24(2)40-18-17-39(21-27(40)12-15-35)31-29-11-14-33(13-10-25-7-4-5-8-26(25)19-33)20-30(29)36-32(37-31)41-22-28-9-6-16-38(28)3/h4-5,7-8,27-28H,1-2,6,9-14,16-22H2,3H3/t27-,28-,33+/m0/s1.
What are the key properties of 2-[(2S)-1-(3-fluorobuta-1,3-dien-2-yl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-(3-fluorobuta-1,3-dien-2-yl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile has a molecular weight of 556.73 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(3-fluorobuta-1,3-dien-2-yl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 155726795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).