4-[4-buta-1,3-dien-2-yl-3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;methane;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;sulfane

C61H107N9O6S4 — CID 158735395

About 4-[4-buta-1,3-dien-2-yl-3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;methane;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;sulfane

4-[4-buta-1,3-dien-2-yl-3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;methane;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;sulfane (PubChem CID 158735395) has the molecular formula C61H107N9O6S4 and a molecular weight of 1190.85 g/mol. Its IUPAC name is 4-[4-buta-1,3-dien-2-yl-3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;methane;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;sulfane.

Molecular Properties

• Compound Name: 4-[4-buta-1,3-dien-2-yl-3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;methane;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;sulfane
• PubChem CID: 158735395
• Molecular Formula: C61H107N9O6S4
• Molecular Weight: 1190.85 g/mol
• Exact Mass: 1189.72
• IUPAC Name: 4-[4-buta-1,3-dien-2-yl-3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;methane;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;sulfane
• SMILES: C.C.CC(C)(C)OC(=O)N1CCC[C@H]1CO.CC(C)N1CCC[C@H]1CO.OC[C@@H]1CCCN1.S.S.S.S.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CCC1C(=C)C=C
• InChI: InChI=1S/C36H44N6O.C10H19NO3.C8H17NO.C5H11NO.2CH4.4H2S/c1-6-26(4)30-16-20-41(22-28(30)21-37-5)35-32-17-19-40(34-15-9-12-27-11-7-8-14-31(27)34)23-33(32)38-36(39-35)43-24-29-13-10-18-42(29)25(2)3;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;1-7(2)9-5-3-4-8(9)6-10;7-4-5-2-1-3-6-5;;;;;;/h6-9,11-12,14-15,25,28-30H,1,4,10,13,16-24H2,2-3H3;8,12H,4-7H2,1-3H3;7-8,10H,3-6H2,1-2H3;5-7H,1-4H2;2*1H4;4*1H2/t28?,29-,30?;2*8-;5-;;;;;;/m0000....../s1
• InChIKey: ILPPJGGQWYGFAP-KRXZMTPPSA-N
• XLogP: 10.23
• TPSA: 154.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.85
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-buta-1,3-dien-2-yl-3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;methane;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;sulfane?

The IUPAC name of 4-[4-buta-1,3-dien-2-yl-3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;methane;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;sulfane (CID 158735395) is 4-[4-buta-1,3-dien-2-yl-3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;methane;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;sulfane.

What is the SMILES notation for 4-[4-buta-1,3-dien-2-yl-3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;methane;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;sulfane?

The canonical SMILES for 4-[4-buta-1,3-dien-2-yl-3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;methane;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;sulfane is C.C.CC(C)(C)OC(=O)N1CCC[C@H]1CO.CC(C)N1CCC[C@H]1CO.OC[C@@H]1CCCN1.S.S.S.S.[C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3C(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CCC1C(=C)C=C.

What is the InChIKey of 4-[4-buta-1,3-dien-2-yl-3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;methane;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;sulfane?

The InChIKey is ILPPJGGQWYGFAP-KRXZMTPPSA-N. The full InChI is InChI=1S/C36H44N6O.C10H19NO3.C8H17NO.C5H11NO.2CH4.4H2S/c1-6-26(4)30-16-20-41(22-28(30)21-37-5)35-32-17-19-40(34-15-9-12-27-11-7-8-14-31(27)34)23-33(32)38-36(39-35)43-24-29-13-10-18-42(29)25(2)3;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;1-7(2)9-5-3-4-8(9)6-10;7-4-5-2-1-3-6-5;;;;;;/h6-9,11-12,14-15,25,28-30H,1,4,10,13,16-24H2,2-3H3;8,12H,4-7H2,1-3H3;7-8,10H,3-6H2,1-2H3;5-7H,1-4H2;2*1H4;4*1H2/t28?,29-,30?;2*8-;5-;;;;;;/m0000....../s1.

What are the key properties of 4-[4-buta-1,3-dien-2-yl-3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;methane;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;sulfane?

4-[4-buta-1,3-dien-2-yl-3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;methane;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;sulfane has a molecular weight of 1190.85 g/mol, XLogP of 10.23, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-buta-1,3-dien-2-yl-3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;methane;[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;sulfane is sourced from PubChem (CID 158735395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).