CID 162825577

C63H72N4O7 — CID 162825577

IUPAC—
SMILESNC1NCC2c3c1ccc1c3C(c3c[nH]c4cn(cc34)C3Oc4cc(CCC(=O)CC(O)C5C=C6C=CC7CCCCC7C6CC5O)c(O)cc4OC#CC4(CCCC4)C3C#CC1O)C1(CCCC1)C21CCCC1
InChIInChI=1S/C63H72N4O7/c64-59-42-16-15-41-50(69)18-17-47-60(67-34-46-45(32-65-49(46)35-67)58-57(41)56(42)48(33-66-59)62(21-5-6-22-62)63(58)23-7-8-24-63)74-55-28-38(51(70)31-54(55)73-26-25-61(47)19-3-4-20-61)13-14-39(68)29-52(71)44-27-37-12-11-36-9-1-2-10-40(36)43(37)30-53(44)72/h11-12,15-16,27-28,31-32,34-36,40,43-44,47-48,50,52-53,58-60,65-66,69-72H,1-10,13-14,19-24,29-30,33,64H2
InChIKeyAMZRSXDYQQOLHK-UHFFFAOYSA-N
MW997.29 g/mol
LogP10.30
Rot. Bonds6

About CID 162825577

CID 162825577 (PubChem CID 162825577) has the molecular formula C63H72N4O7 and a molecular weight of 997.29 g/mol.

Molecular Properties

Compound NameCID 162825577
PubChem CID162825577
Molecular FormulaC63H72N4O7
Molecular Weight997.29 g/mol
Exact Mass996.54
IUPAC Name—
SMILESNC1NCC2c3c1ccc1c3C(c3c[nH]c4cn(cc34)C3Oc4cc(CCC(=O)CC(O)C5C=C6C=CC7CCCCC7C6CC5O)c(O)cc4OC#CC4(CCCC4)C3C#CC1O)C1(CCCC1)C21CCCC1
InChIInChI=1S/C63H72N4O7/c64-59-42-16-15-41-50(69)18-17-47-60(67-34-46-45(32-65-49(46)35-67)58-57(41)56(42)48(33-66-59)62(21-5-6-22-62)63(58)23-7-8-24-63)74-55-28-38(51(70)31-54(55)73-26-25-61(47)19-3-4-20-61)13-14-39(68)29-52(71)44-27-37-12-11-36-9-1-2-10-40(36)43(37)30-53(44)72/h11-12,15-16,27-28,31-32,34-36,40,43-44,47-48,50,52-53,58-60,65-66,69-72H,1-10,13-14,19-24,29-30,33,64H2
InChIKeyAMZRSXDYQQOLHK-UHFFFAOYSA-N
XLogP10.30
TPSA175.22 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.29
LogP ≤ 510.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162825577?
The IUPAC name of CID 162825577 (CID 162825577) is not available.
What is the SMILES notation for CID 162825577?
The canonical SMILES for CID 162825577 is NC1NCC2c3c1ccc1c3C(c3c[nH]c4cn(cc34)C3Oc4cc(CCC(=O)CC(O)C5C=C6C=CC7CCCCC7C6CC5O)c(O)cc4OC#CC4(CCCC4)C3C#CC1O)C1(CCCC1)C21CCCC1.
What is the InChIKey of CID 162825577?
The InChIKey is AMZRSXDYQQOLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H72N4O7/c64-59-42-16-15-41-50(69)18-17-47-60(67-34-46-45(32-65-49(46)35-67)58-57(41)56(42)48(33-66-59)62(21-5-6-22-62)63(58)23-7-8-24-63)74-55-28-38(51(70)31-54(55)73-26-25-61(47)19-3-4-20-61)13-14-39(68)29-52(71)44-27-37-12-11-36-9-1-2-10-40(36)43(37)30-53(44)72/h11-12,15-16,27-28,31-32,34-36,40,43-44,47-48,50,52-53,58-60,65-66,69-72H,1-10,13-14,19-24,29-30,33,64H2.
What are the key properties of CID 162825577?
CID 162825577 has a molecular weight of 997.29 g/mol, XLogP of 10.30, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162825577 is sourced from PubChem (CID 162825577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).