N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide;[6-(tert-butylamino)-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;morpholine-4-carbonyl chloride;hydrochloride

C40H64Cl2N10O6 — CID 159328061

About N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide;[6-(tert-butylamino)-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;morpholine-4-carbonyl chloride;hydrochloride

N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide;[6-(tert-butylamino)-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;morpholine-4-carbonyl chloride;hydrochloride (PubChem CID 159328061) has the molecular formula C40H64Cl2N10O6 and a molecular weight of 851.92 g/mol. Its IUPAC name is N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide;[6-(tert-butylamino)-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;morpholine-4-carbonyl chloride;hydrochloride.

Molecular Properties

• Compound Name: N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide;[6-(tert-butylamino)-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;morpholine-4-carbonyl chloride;hydrochloride
• PubChem CID: 159328061
• Molecular Formula: C40H64Cl2N10O6
• Molecular Weight: 851.92 g/mol
• Exact Mass: 850.44
• IUPAC Name: N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide;[6-(tert-butylamino)-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;morpholine-4-carbonyl chloride;hydrochloride
• SMILES: CN(C(=O)N1CCOCC1)[C@H]1CCN(C(=O)c2ccc(NC(C)(C)C)nc2)C1.CN[C@H]1CCN(C(=O)c2ccc(NC(C)(C)C)nc2)C1.Cl.O=C(Cl)N1CCOCC1
• InChI: InChI=1S/C20H31N5O3.C15H24N4O.C5H8ClNO2.ClH/c1-20(2,3)22-17-6-5-15(13-21-17)18(26)25-8-7-16(14-25)23(4)19(27)24-9-11-28-12-10-24;1-15(2,3)18-13-6-5-11(9-17-13)14(20)19-8-7-12(10-19)16-4;6-5(8)7-1-3-9-4-2-7;/h5-6,13,16H,7-12,14H2,1-4H3,(H,21,22);5-6,9,12,16H,7-8,10H2,1-4H3,(H,17,18);1-4H2;1H/t16-;12-;;/m00../s1
• InChIKey: RWZZRTSOQIBDMT-IJDNCPKBSA-N
• XLogP: 4.72
• TPSA: 164.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.92
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide;[6-(tert-butylamino)-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;morpholine-4-carbonyl chloride;hydrochloride?

The IUPAC name of N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide;[6-(tert-butylamino)-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;morpholine-4-carbonyl chloride;hydrochloride (CID 159328061) is N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide;[6-(tert-butylamino)-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;morpholine-4-carbonyl chloride;hydrochloride.

What is the SMILES notation for N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide;[6-(tert-butylamino)-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;morpholine-4-carbonyl chloride;hydrochloride?

The canonical SMILES for N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide;[6-(tert-butylamino)-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;morpholine-4-carbonyl chloride;hydrochloride is CN(C(=O)N1CCOCC1)[C@H]1CCN(C(=O)c2ccc(NC(C)(C)C)nc2)C1.CN[C@H]1CCN(C(=O)c2ccc(NC(C)(C)C)nc2)C1.Cl.O=C(Cl)N1CCOCC1.

What is the InChIKey of N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide;[6-(tert-butylamino)-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;morpholine-4-carbonyl chloride;hydrochloride?

The InChIKey is RWZZRTSOQIBDMT-IJDNCPKBSA-N. The full InChI is InChI=1S/C20H31N5O3.C15H24N4O.C5H8ClNO2.ClH/c1-20(2,3)22-17-6-5-15(13-21-17)18(26)25-8-7-16(14-25)23(4)19(27)24-9-11-28-12-10-24;1-15(2,3)18-13-6-5-11(9-17-13)14(20)19-8-7-12(10-19)16-4;6-5(8)7-1-3-9-4-2-7;/h5-6,13,16H,7-12,14H2,1-4H3,(H,21,22);5-6,9,12,16H,7-8,10H2,1-4H3,(H,17,18);1-4H2;1H/t16-;12-;;/m00../s1.

What are the key properties of N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide;[6-(tert-butylamino)-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;morpholine-4-carbonyl chloride;hydrochloride?

N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide;[6-(tert-butylamino)-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;morpholine-4-carbonyl chloride;hydrochloride has a molecular weight of 851.92 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylmorpholine-4-carboxamide;[6-(tert-butylamino)-3-pyridinyl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone;morpholine-4-carbonyl chloride;hydrochloride is sourced from PubChem (CID 159328061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).