N-[1-[6-[4-[(3S)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]-4-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-1-ium-1-yl]propan-2-yl]-4-[6-[4-[(3R)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxamide

C60H83N12O4+ — CID 145385216

IUPACN-[1-[6-[4-[(3S)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]-4-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-1-ium-1-yl]propan-2-yl]-4-[6-[4-[(3R)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxamide
SMILESCCO[C@]1(c2ccc(-c3cc4c(N5CCN(C(=O)NC(C)C)CC5)cc[n+](CC(C)NC(=O)N5CCN(c6ccnn7cc(-c8ccc([C@]9(OCC)CCN(C(C)C)C9)cc8)cc67)CC5)n4c3)cc2)CCN(C(C)C)C1
InChIInChI=1S/C60H82N12O4/c1-10-75-59(22-26-68(41-59)44(5)6)51-16-12-47(13-17-51)49-36-55-53(20-24-61-71(55)39-49)64-28-34-67(35-29-64)58(74)63-46(9)38-70-25-21-54(65-30-32-66(33-31-65)57(73)62-43(3)4)56-37-50(40-72(56)70)48-14-18-52(19-15-48)60(76-11-2)23-27-69(42-60)45(7)8/h12-21,24-25,36-37,39-40,43-46H,10-11,22-23,26-35,38,41-42H2,1-9H3,(H-,62,63,73,74)/p+1/t46?,59-,60+/m0/s1
InChIKeyQGLLPVURJAEJQI-XABRRJFASA-O
MW1036.40 g/mol
LogP8.06
Rot. Bonds16

About N-[1-[6-[4-[(3S)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]-4-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-1-ium-1-yl]propan-2-yl]-4-[6-[4-[(3R)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxamide

N-[1-[6-[4-[(3S)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]-4-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-1-ium-1-yl]propan-2-yl]-4-[6-[4-[(3R)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxamide (PubChem CID 145385216) has the molecular formula C60H83N12O4+ and a molecular weight of 1036.40 g/mol. Its IUPAC name is N-[1-[6-[4-[(3S)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]-4-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-1-ium-1-yl]propan-2-yl]-4-[6-[4-[(3R)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[6-[4-[(3S)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]-4-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-1-ium-1-yl]propan-2-yl]-4-[6-[4-[(3R)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxamide
PubChem CID145385216
Molecular FormulaC60H83N12O4+
Molecular Weight1036.40 g/mol
Exact Mass1035.67
IUPAC NameN-[1-[6-[4-[(3S)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]-4-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-1-ium-1-yl]propan-2-yl]-4-[6-[4-[(3R)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxamide
SMILESCCO[C@]1(c2ccc(-c3cc4c(N5CCN(C(=O)NC(C)C)CC5)cc[n+](CC(C)NC(=O)N5CCN(c6ccnn7cc(-c8ccc([C@]9(OCC)CCN(C(C)C)C9)cc8)cc67)CC5)n4c3)cc2)CCN(C(C)C)C1
InChIInChI=1S/C60H82N12O4/c1-10-75-59(22-26-68(41-59)44(5)6)51-16-12-47(13-17-51)49-36-55-53(20-24-61-71(55)39-49)64-28-34-67(35-29-64)58(74)63-46(9)38-70-25-21-54(65-30-32-66(33-31-65)57(73)62-43(3)4)56-37-50(40-72(56)70)48-14-18-52(19-15-48)60(76-11-2)23-27-69(42-60)45(7)8/h12-21,24-25,36-37,39-40,43-46H,10-11,22-23,26-35,38,41-42H2,1-9H3,(H-,62,63,73,74)/p+1/t46?,59-,60+/m0/s1
InChIKeyQGLLPVURJAEJQI-XABRRJFASA-O
XLogP8.06
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.40
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[1-[6-[4-[(3S)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]-4-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-1-ium-1-yl]propan-2-yl]-4-[6-[4-[(3R)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[4-[(3S)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]-4-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-1-ium-1-yl]propan-2-yl]-4-[6-[4-[(3R)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-[1-[6-[4-[(3S)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]-4-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-1-ium-1-yl]propan-2-yl]-4-[6-[4-[(3R)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxamide (CID 145385216) is N-[1-[6-[4-[(3S)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]-4-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-1-ium-1-yl]propan-2-yl]-4-[6-[4-[(3R)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[1-[6-[4-[(3S)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]-4-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-1-ium-1-yl]propan-2-yl]-4-[6-[4-[(3R)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[1-[6-[4-[(3S)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]-4-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-1-ium-1-yl]propan-2-yl]-4-[6-[4-[(3R)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxamide is CCO[C@]1(c2ccc(-c3cc4c(N5CCN(C(=O)NC(C)C)CC5)cc[n+](CC(C)NC(=O)N5CCN(c6ccnn7cc(-c8ccc([C@]9(OCC)CCN(C(C)C)C9)cc8)cc67)CC5)n4c3)cc2)CCN(C(C)C)C1.
What is the InChIKey of N-[1-[6-[4-[(3S)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]-4-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-1-ium-1-yl]propan-2-yl]-4-[6-[4-[(3R)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxamide?
The InChIKey is QGLLPVURJAEJQI-XABRRJFASA-O. The full InChI is InChI=1S/C60H82N12O4/c1-10-75-59(22-26-68(41-59)44(5)6)51-16-12-47(13-17-51)49-36-55-53(20-24-61-71(55)39-49)64-28-34-67(35-29-64)58(74)63-46(9)38-70-25-21-54(65-30-32-66(33-31-65)57(73)62-43(3)4)56-37-50(40-72(56)70)48-14-18-52(19-15-48)60(76-11-2)23-27-69(42-60)45(7)8/h12-21,24-25,36-37,39-40,43-46H,10-11,22-23,26-35,38,41-42H2,1-9H3,(H-,62,63,73,74)/p+1/t46?,59-,60+/m0/s1.
What are the key properties of N-[1-[6-[4-[(3S)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]-4-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-1-ium-1-yl]propan-2-yl]-4-[6-[4-[(3R)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxamide?
N-[1-[6-[4-[(3S)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]-4-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-1-ium-1-yl]propan-2-yl]-4-[6-[4-[(3R)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxamide has a molecular weight of 1036.40 g/mol, XLogP of 8.06, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-[4-[(3S)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]-4-[4-(propan-2-ylcarbamoyl)piperazin-1-yl]pyrrolo[1,2-b]pyridazin-1-ium-1-yl]propan-2-yl]-4-[6-[4-[(3R)-3-ethoxy-1-propan-2-ylpyrrolidin-3-yl]phenyl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 145385216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).