sodium;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;cyclohexanamine;(E)-4-(dimethylamino)-N-[4-(oxomethyl)phenyl]but-2-enamide;(E)-5-(dimethylamino)-1-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]pent-3-en-2-one;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;hydroxide

C87H107ClN16NaO7- — CID 157323814

About sodium;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;cyclohexanamine;(E)-4-(dimethylamino)-N-[4-(oxomethyl)phenyl]but-2-enamide;(E)-5-(dimethylamino)-1-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]pent-3-en-2-one;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;hydroxide

sodium;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;cyclohexanamine;(E)-4-(dimethylamino)-N-[4-(oxomethyl)phenyl]but-2-enamide;(E)-5-(dimethylamino)-1-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]pent-3-en-2-one;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;hydroxide (PubChem CID 157323814) has the molecular formula C87H107ClN16NaO7- and a molecular weight of 1547.36 g/mol. Its IUPAC name is sodium;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;cyclohexanamine;(E)-4-(dimethylamino)-N-[4-(oxomethyl)phenyl]but-2-enamide;(E)-5-(dimethylamino)-1-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]pent-3-en-2-one;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;hydroxide.

Molecular Properties

• Compound Name: sodium;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;cyclohexanamine;(E)-4-(dimethylamino)-N-[4-(oxomethyl)phenyl]but-2-enamide;(E)-5-(dimethylamino)-1-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]pent-3-en-2-one;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;hydroxide
• PubChem CID: 157323814
• Molecular Formula: C87H107ClN16NaO7-
• Molecular Weight: 1547.36 g/mol
• Exact Mass: 1545.81
• IUPAC Name: sodium;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;cyclohexanamine;(E)-4-(dimethylamino)-N-[4-(oxomethyl)phenyl]but-2-enamide;(E)-5-(dimethylamino)-1-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]pent-3-en-2-one;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;hydroxide
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](Cc2ncc3ccccc3n2)C1.CN(C)C/C=C/C(=O)Cc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccccc4n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc([C-]=O)cc1.Clc1ncc2ccccc2n1.NC1CCCCC1.[Na+].[OH-].c1ccc2nc(C[C@@H]3CCCNC3)ncc2c1
• InChI: InChI=1S/C27H31N5O2.C19H25N3O2.C14H17N3.C13H15N2O2.C8H5ClN2.C6H13N.Na.H2O/c1-31(2)15-6-9-24(33)17-20-11-13-21(14-12-20)26(34)32-16-5-8-23(19-32)29-27-28-18-22-7-3-4-10-25(22)30-27;1-19(2,3)24-18(23)22-10-6-7-14(13-22)11-17-20-12-15-8-4-5-9-16(15)21-17;1-2-6-13-12(5-1)10-16-14(17-13)8-11-4-3-7-15-9-11;1-15(2)9-3-4-13(17)14-12-7-5-11(10-16)6-8-12;9-8-10-5-6-3-1-2-4-7(6)11-8;7-6-4-2-1-3-5-6;;/h3-4,6-7,9-14,18,23H,5,8,15-17,19H2,1-2H3,(H,28,29,30);4-5,8-9,12,14H,6-7,10-11,13H2,1-3H3;1-2,5-6,10-11,15H,3-4,7-9H2;3-8H,9H2,1-2H3,(H,14,17);1-5H;6H,1-5,7H2;;1H2/q;;;-1;;;+1;/p-1/b9-6+;;;4-3+;;;;/t23-;14-;11-;;;;;/m100...../s1
• InChIKey: MLRWPLTWBZXYRQ-YUQVRZDXSA-M
• XLogP: 11.16
• TPSA: 302.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.36
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;cyclohexanamine;(E)-4-(dimethylamino)-N-[4-(oxomethyl)phenyl]but-2-enamide;(E)-5-(dimethylamino)-1-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]pent-3-en-2-one;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;hydroxide?

The IUPAC name of sodium;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;cyclohexanamine;(E)-4-(dimethylamino)-N-[4-(oxomethyl)phenyl]but-2-enamide;(E)-5-(dimethylamino)-1-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]pent-3-en-2-one;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;hydroxide (CID 157323814) is sodium;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;cyclohexanamine;(E)-4-(dimethylamino)-N-[4-(oxomethyl)phenyl]but-2-enamide;(E)-5-(dimethylamino)-1-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]pent-3-en-2-one;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;hydroxide.

What is the SMILES notation for sodium;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;cyclohexanamine;(E)-4-(dimethylamino)-N-[4-(oxomethyl)phenyl]but-2-enamide;(E)-5-(dimethylamino)-1-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]pent-3-en-2-one;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;hydroxide?

The canonical SMILES for sodium;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;cyclohexanamine;(E)-4-(dimethylamino)-N-[4-(oxomethyl)phenyl]but-2-enamide;(E)-5-(dimethylamino)-1-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]pent-3-en-2-one;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;hydroxide is CC(C)(C)OC(=O)N1CCC[C@@H](Cc2ncc3ccccc3n2)C1.CN(C)C/C=C/C(=O)Cc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccccc4n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc([C-]=O)cc1.Clc1ncc2ccccc2n1.NC1CCCCC1.[Na+].[OH-].c1ccc2nc(C[C@@H]3CCCNC3)ncc2c1.

What is the InChIKey of sodium;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;cyclohexanamine;(E)-4-(dimethylamino)-N-[4-(oxomethyl)phenyl]but-2-enamide;(E)-5-(dimethylamino)-1-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]pent-3-en-2-one;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;hydroxide?

The InChIKey is MLRWPLTWBZXYRQ-YUQVRZDXSA-M. The full InChI is InChI=1S/C27H31N5O2.C19H25N3O2.C14H17N3.C13H15N2O2.C8H5ClN2.C6H13N.Na.H2O/c1-31(2)15-6-9-24(33)17-20-11-13-21(14-12-20)26(34)32-16-5-8-23(19-32)29-27-28-18-22-7-3-4-10-25(22)30-27;1-19(2,3)24-18(23)22-10-6-7-14(13-22)11-17-20-12-15-8-4-5-9-16(15)21-17;1-2-6-13-12(5-1)10-16-14(17-13)8-11-4-3-7-15-9-11;1-15(2)9-3-4-13(17)14-12-7-5-11(10-16)6-8-12;9-8-10-5-6-3-1-2-4-7(6)11-8;7-6-4-2-1-3-5-6;;/h3-4,6-7,9-14,18,23H,5,8,15-17,19H2,1-2H3,(H,28,29,30);4-5,8-9,12,14H,6-7,10-11,13H2,1-3H3;1-2,5-6,10-11,15H,3-4,7-9H2;3-8H,9H2,1-2H3,(H,14,17);1-5H;6H,1-5,7H2;;1H2/q;;;-1;;;+1;/p-1/b9-6+;;;4-3+;;;;/t23-;14-;11-;;;;;/m100...../s1.

What are the key properties of sodium;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;cyclohexanamine;(E)-4-(dimethylamino)-N-[4-(oxomethyl)phenyl]but-2-enamide;(E)-5-(dimethylamino)-1-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]pent-3-en-2-one;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;hydroxide?

sodium;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;cyclohexanamine;(E)-4-(dimethylamino)-N-[4-(oxomethyl)phenyl]but-2-enamide;(E)-5-(dimethylamino)-1-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]pent-3-en-2-one;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;hydroxide has a molecular weight of 1547.36 g/mol, XLogP of 11.16, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl (3S)-3-(quinazolin-2-ylmethyl)piperidine-1-carboxylate;2-chloroquinazoline;cyclohexanamine;(E)-4-(dimethylamino)-N-[4-(oxomethyl)phenyl]but-2-enamide;(E)-5-(dimethylamino)-1-[4-[(3R)-3-(quinazolin-2-ylamino)piperidine-1-carbonyl]phenyl]pent-3-en-2-one;2-[[(3S)-piperidin-3-yl]methyl]quinazoline;hydroxide is sourced from PubChem (CID 157323814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).