tert-butyl 2-chloro-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol

C64H87ClN14O10 — CID 157233289

About tert-butyl 2-chloro-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol

tert-butyl 2-chloro-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol (PubChem CID 157233289) has the molecular formula C64H87ClN14O10 and a molecular weight of 1247.94 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol
• PubChem CID: 157233289
• Molecular Formula: C64H87ClN14O10
• Molecular Weight: 1247.94 g/mol
• Exact Mass: 1246.64
• IUPAC Name: tert-butyl 2-chloro-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol
• SMILES: CC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2N2CCN(C(=O)OCc3ccccc3)C(CC#N)C2)C1.CN1CCC[C@H]1CO.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C32H43N7O5.C26H31ClN6O4.C6H13NO/c1-32(2,3)44-30(40)38-16-13-26-27(20-38)34-29(42-22-25-11-8-15-36(25)4)35-28(26)37-17-18-39(24(19-37)12-14-33)31(41)43-21-23-9-6-5-7-10-23;1-26(2,3)37-24(34)32-12-10-20-21(16-32)29-23(27)30-22(20)31-13-14-33(19(15-31)9-11-28)25(35)36-17-18-7-5-4-6-8-18;1-7-4-2-3-6(7)5-8/h5-7,9-10,24-25H,8,11-13,15-22H2,1-4H3;4-8,19H,9-10,12-17H2,1-3H3;6,8H,2-5H2,1H3/t24?,25-;;6-/m0.0/s1
• InChIKey: AUIRXUCINQZSKL-NMEFMWFKSA-N
• XLogP: 8.22
• TPSA: 259.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.94
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol?

The IUPAC name of tert-butyl 2-chloro-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol (CID 157233289) is tert-butyl 2-chloro-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol.

What is the SMILES notation for tert-butyl 2-chloro-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol?

The canonical SMILES for tert-butyl 2-chloro-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol is CC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2N2CCN(C(=O)OCc3ccccc3)C(CC#N)C2)C1.CN1CCC[C@H]1CO.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 2-chloro-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol?

The InChIKey is AUIRXUCINQZSKL-NMEFMWFKSA-N. The full InChI is InChI=1S/C32H43N7O5.C26H31ClN6O4.C6H13NO/c1-32(2,3)44-30(40)38-16-13-26-27(20-38)34-29(42-22-25-11-8-15-36(25)4)35-28(26)37-17-18-39(24(19-37)12-14-33)31(41)43-21-23-9-6-5-7-10-23;1-26(2,3)37-24(34)32-12-10-20-21(16-32)29-23(27)30-22(20)31-13-14-33(19(15-31)9-11-28)25(35)36-17-18-7-5-4-6-8-18;1-7-4-2-3-6(7)5-8/h5-7,9-10,24-25H,8,11-13,15-22H2,1-4H3;4-8,19H,9-10,12-17H2,1-3H3;6,8H,2-5H2,1H3/t24?,25-;;6-/m0.0/s1.

What are the key properties of tert-butyl 2-chloro-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol?

tert-butyl 2-chloro-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol has a molecular weight of 1247.94 g/mol, XLogP of 8.22, 12 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-chloro-4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 157233289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).