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

C32H40N6O2 — CID 155336476

IUPAC2-[(2S)-4-[(3S)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@]2(CCc4ccccc4C2)C3)C[C@@H]1CC#N
InChIInChI=1S/C32H40N6O2/c1-3-29(39)38-18-17-37(21-25(38)12-15-33)30-27-11-14-32(13-10-23-7-4-5-8-24(23)19-32)20-28(27)34-31(35-30)40-22-26-9-6-16-36(26)2/h3-5,7-8,25-26H,1,6,9-14,16-22H2,2H3/t25-,26-,32-/m0/s1
InChIKeyZRSFSNBYZMOIBU-ZDQHWEPJSA-N
MW540.71 g/mol
LogP3.73
Rot. Bonds6

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

2-[(2S)-4-[(3S)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155336476) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is 2-[(2S)-4-[(3S)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[(3S)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID155336476
Molecular FormulaC32H40N6O2
Molecular Weight540.71 g/mol
Exact Mass540.32
IUPAC Name2-[(2S)-4-[(3S)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@]2(CCc4ccccc4C2)C3)C[C@@H]1CC#N
InChIInChI=1S/C32H40N6O2/c1-3-29(39)38-18-17-37(21-25(38)12-15-33)30-27-11-14-32(13-10-23-7-4-5-8-24(23)19-32)20-28(27)34-31(35-30)40-22-26-9-6-16-36(26)2/h3-5,7-8,25-26H,1,6,9-14,16-22H2,2H3/t25-,26-,32-/m0/s1
InChIKeyZRSFSNBYZMOIBU-ZDQHWEPJSA-N
XLogP3.73
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(3S)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[(3S)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155336476) is 2-[(2S)-4-[(3S)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[(3S)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[(3S)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CC[C@]2(CCc4ccccc4C2)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[(3S)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is ZRSFSNBYZMOIBU-ZDQHWEPJSA-N. The full InChI is InChI=1S/C32H40N6O2/c1-3-29(39)38-18-17-37(21-25(38)12-15-33)30-27-11-14-32(13-10-23-7-4-5-8-24(23)19-32)20-28(27)34-31(35-30)40-22-26-9-6-16-36(26)2/h3-5,7-8,25-26H,1,6,9-14,16-22H2,2H3/t25-,26-,32-/m0/s1.
What are the key properties of 2-[(2S)-4-[(3S)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[(3S)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 540.71 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[(3S)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155336476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).